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PUBCHEM-ZINC03640807

 MMsINC code: MMs03031210
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2cc(ccc2N(c2c1cccc2)C(CN(C)C)C)C(=O)CC
InChI:   InChI=1/C20H24N2OS/c1-5-18(23)15-10-11-17-20(12-15)24-19-9-7-6-8-16(19)22(17)14(2)13-21(3)4/h6-12,14H,5,13H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.47934  SlogP: 4.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103641  Sterimol/B1: 3.72671  Sterimol/B2: 4.55044  Sterimol/B3: 5.68619
  Sterimol/B4: 6.1686  Sterimol/L: 15.7572 
 
 Surface and Volume Properties
  Accessible surface: 580.17  Positive charged surface: 390.969  Negative charged surface: 189.201  Volume: 339
  Hydrophobic surface: 469.377  Hydrophilic surface: 110.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03031211
PUBCHEM-ZINC03640807