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NCID-ZINC01737444

 MMsINC code: MMs02358401
Type: Neutral
Formula: C34H50N2O2S2
SMILES:   S=C(N1CCN(CC1)C(=S)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1cc(C(C)
(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C34H50N2O2S2/c1-31(2,3)23-17-21(18-24(27(23)37)32(4,5)6)29(39)35-13-15-36(16-14-35)30(40)22-19-25(33(7,8)9)28(38)26(20-22)34(10,11)12/h17-20,37-38H,13-16H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.918 g/mol  logS: -12.4528  SlogP: 7.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173683  Sterimol/B1: 3.45818  Sterimol/B2: 5.43921  Sterimol/B3: 6.45742
  Sterimol/B4: 7.51628  Sterimol/L: 19.9226 
 
 Surface and Volume Properties
  Accessible surface: 889.092  Positive charged surface: 553.784  Negative charged surface: 335.308  Volume: 598.25
  Hydrophobic surface: 554.018  Hydrophilic surface: 335.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.