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ENAMINE-ZINC03372079

 MMsINC code: MMs01402457
Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H18N4O3S/c22-15(19-8-11-4-3-7-23-11)10-25-17-21-20-16(24-17)13-9-18-14-6-2-1-5-12(13)14/h1-2,5-6,9,11,18H,3-4,7-8,10H2,(H,19,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -6.13254  SlogP: 2.6052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108833  Sterimol/B1: 2.5496  Sterimol/B2: 2.72579  Sterimol/B3: 3.51656
  Sterimol/B4: 6.86685  Sterimol/L: 21.4969 
 
 Surface and Volume Properties
  Accessible surface: 634.239  Positive charged surface: 386.754  Negative charged surface: 241.642  Volume: 321.625
  Hydrophobic surface: 425.808  Hydrophilic surface: 208.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.