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NIH-ZINC06498213

 MMsINC code: MMs02537528
Type: Neutral
Formula: C15H21N3O3S
SMILES:   S=C1N=C(NCCCOCC)c2cc(OC)c(OC)cc2N1
InChI:   InChI=1/C15H21N3O3S/c1-4-21-7-5-6-16-14-10-8-12(19-2)13(20-3)9-11(10)17-15(22)18-14/h8-9H,4-7H2,1-3H3,(H2,16,17,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.417 g/mol  logS: -4.04001  SlogP: 2.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124347  Sterimol/B1: 2.3809  Sterimol/B2: 2.38131  Sterimol/B3: 5.08272
  Sterimol/B4: 8.27961  Sterimol/L: 19.4136 
 
 Surface and Volume Properties
  Accessible surface: 614.975  Positive charged surface: 459.504  Negative charged surface: 155.471  Volume: 305.125
  Hydrophobic surface: 436.009  Hydrophilic surface: 178.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.