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ENAMINE-ZINC03357224

 MMsINC code: MMs01393528
Type: Tautomer
Formula: C18H25N3S2
SMILES:   s1cccc1CN(CCCN(C)C)C(=S)NCc1ccccc1
InChI:   InChI=1/C18H25N3S2/c1-20(2)11-7-12-21(15-17-10-6-13-23-17)18(22)19-14-16-8-4-3-5-9-16/h3-6,8-10,13H,7,11-12,14-15H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.551 g/mol  logS: -4.39405  SlogP: 4.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728225  Sterimol/B1: 3.61166  Sterimol/B2: 4.04958  Sterimol/B3: 4.07419
  Sterimol/B4: 8.49844  Sterimol/L: 17.2943 
 
 Surface and Volume Properties
  Accessible surface: 632.404  Positive charged surface: 403.589  Negative charged surface: 228.815  Volume: 351.375
  Hydrophobic surface: 564.452  Hydrophilic surface: 67.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01393527
ENAMINE-ZINC03357224