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CHEMBRIDGE-ZINC04755851

 MMsINC code: MMs00785280
Type: Neutral
Formula: C15H21N3O2S
SMILES:   S=C(NC(=O)c1ccc(cc1)C)NCCN1CCOCC1
InChI:   InChI=1/C15H21N3O2S/c1-12-2-4-13(5-3-12)14(19)17-15(21)16-6-7-18-8-10-20-11-9-18/h2-5H,6-11H2,1H3,(H2,16,17,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -3.65779  SlogP: 0.93152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171866  Sterimol/B1: 2.87822  Sterimol/B2: 3.02913  Sterimol/B3: 3.21279
  Sterimol/B4: 5.59938  Sterimol/L: 19.1612 
 
 Surface and Volume Properties
  Accessible surface: 578.211  Positive charged surface: 398.553  Negative charged surface: 179.657  Volume: 297
  Hydrophobic surface: 447.547  Hydrophilic surface: 130.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00785281
CHEMBRIDGE-ZINC04755851