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CHEMDIV-ZINC06799969

 MMsINC code: MMs01028460
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1N(C(C(=O)NC2CCCC(C)C2C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H24N2O2S/c1-11-7-6-9-15(12(11)2)19-17(21)13(3)20-18(22)14-8-4-5-10-16(14)23-20/h4-5,8,10-13,15H,6-7,9H2,1-3H3,(H,19,21)/t11-,12+,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -5.39509  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813287  Sterimol/B1: 3.39105  Sterimol/B2: 3.94585  Sterimol/B3: 4.17747
  Sterimol/B4: 5.38685  Sterimol/L: 17.1841 
 
 Surface and Volume Properties
  Accessible surface: 567.534  Positive charged surface: 347.243  Negative charged surface: 220.292  Volume: 322.125
  Hydrophobic surface: 471.516  Hydrophilic surface: 96.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.