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PUBCHEM-ZINC05615644

 MMsINC code: MMs03325373
Type: Neutral
Formula: C34H34N4S2
SMILES:   S(CCCCCCCCSc1c2c(nc3c1cccc3)cc(N)cc2)c1c2c(nc3c1cccc3)cc(N)c
c2
InChI:   InChI=1/C34H34N4S2/c35-23-15-17-27-31(21-23)37-29-13-7-5-11-25(29)33(27)39-19-9-3-1-2-4-10-20-40-34-26-12-6-8-14-30(26)38-32-22-24(36)16-18-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20,35-36H2

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Potential Energy
Epot(MMFF94)=142.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.806 g/mol  logS: -11.3717  SlogP: 9.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159661  Sterimol/B1: 2.43301  Sterimol/B2: 3.55352  Sterimol/B3: 4.47014
  Sterimol/B4: 10.505  Sterimol/L: 23.8508 
 
 Surface and Volume Properties
  Accessible surface: 944.98  Positive charged surface: 587.751  Negative charged surface: 340.75  Volume: 554.5
  Hydrophobic surface: 731.246  Hydrophilic surface: 213.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.