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PUBCHEM-ZINC03036897

 MMsINC code: MMs02984098
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(Nc1ccc(OCC)cc1)N(C(C)c1cccnc1)CCOC
InChI:   InChI=1/C19H25N3O2S/c1-4-24-18-9-7-17(8-10-18)21-19(25)22(12-13-23-3)15(2)16-6-5-11-20-14-16/h5-11,14-15H,4,12-13H2,1-3H3,(H,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.13298  SlogP: 3.9822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105201  Sterimol/B1: 4.20417  Sterimol/B2: 4.36389  Sterimol/B3: 5.26763
  Sterimol/B4: 5.47288  Sterimol/L: 16.6908 
 
 Surface and Volume Properties
  Accessible surface: 615.359  Positive charged surface: 443.682  Negative charged surface: 171.677  Volume: 357.375
  Hydrophobic surface: 513.013  Hydrophilic surface: 102.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.