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NIH-ZINC02959784

 MMsINC code: MMs02525165
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCOC
InChI:   InChI=1/C11H13N3O2S/c1-16-7-3-6-14-10(15)8-4-2-5-12-9(8)13-11(14)17/h2,4-5H,3,6-7H2,1H3,(H,12,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.4644  SlogP: 1.2707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424591  Sterimol/B1: 2.41125  Sterimol/B2: 3.46084  Sterimol/B3: 3.88938
  Sterimol/B4: 5.89279  Sterimol/L: 15.1998 
 
 Surface and Volume Properties
  Accessible surface: 458.41  Positive charged surface: 314.838  Negative charged surface: 143.573  Volume: 227.125
  Hydrophobic surface: 305.276  Hydrophilic surface: 153.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.