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COMGENEX-ZINC06777764

 MMsINC code: MMs01210107
Type: Neutral
Formula: C19H29N3O2S
SMILES:   S1C(C)C(=O)N(CCN(CC)C(=O)NC(C)C)C1c1cc(ccc1)C
InChI:   InChI=1/C19H29N3O2S/c1-6-21(19(24)20-13(2)3)10-11-22-17(23)15(5)25-18(22)16-9-7-8-14(4)12-16/h7-9,12-13,15,18H,6,10-11H2,1-5H3,(H,20,24)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -4.13703  SlogP: 3.49292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132537  Sterimol/B1: 2.15704  Sterimol/B2: 3.63289  Sterimol/B3: 4.71067
  Sterimol/B4: 9.77084  Sterimol/L: 15.1775 
 
 Surface and Volume Properties
  Accessible surface: 652.523  Positive charged surface: 436.086  Negative charged surface: 216.438  Volume: 371
  Hydrophobic surface: 493.61  Hydrophilic surface: 158.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.