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CHEMDIV-ZINC04598406

 MMsINC code: MMs00938983
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c24-19(21-15-6-4-2-1-3-5-7-15)14-8-10-16(11-9-14)22-20-23-17-12-28(25,26)13-18(17)27-20/h8-11,15,17-18H,1-7,12-13H2,(H,21,24)(H,22,23)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=135.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.78614  SlogP: 3.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034181  Sterimol/B1: 2.48801  Sterimol/B2: 2.58344  Sterimol/B3: 4.61773
  Sterimol/B4: 7.33037  Sterimol/L: 20.1522 
 
 Surface and Volume Properties
  Accessible surface: 673.173  Positive charged surface: 407.428  Negative charged surface: 265.745  Volume: 382.125
  Hydrophobic surface: 490.497  Hydrophilic surface: 182.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.