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ASINEX-ZINC04520753

 MMsINC code: MMs00348421
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S=C1NN=C(N1CC)C(NC(=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C14H18N4O3S/c1-3-18-12(16-17-14(18)22)11(8-19)15-13(20)9-4-6-10(21-2)7-5-9/h4-7,11,19H,3,8H2,1-2H3,(H,15,20)(H,17,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -3.41009  SlogP: 0.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702704  Sterimol/B1: 3.3502  Sterimol/B2: 3.55868  Sterimol/B3: 5.12382
  Sterimol/B4: 5.91962  Sterimol/L: 16.8952 
 
 Surface and Volume Properties
  Accessible surface: 566.841  Positive charged surface: 351.595  Negative charged surface: 215.246  Volume: 294.125
  Hydrophobic surface: 331.44  Hydrophilic surface: 235.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.