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CHEMDIV-ZINC02183423

 MMsINC code: MMs00871327
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(CCOc1ccccc1)c1nc(nc(OCC)n1)N(C)C
InChI:   InChI=1/C15H20N4O2S/c1-4-20-14-16-13(19(2)3)17-15(18-14)22-11-10-21-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -5.42654  SlogP: 2.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108488  Sterimol/B1: 1.96999  Sterimol/B2: 2.51067  Sterimol/B3: 2.51202
  Sterimol/B4: 9.60228  Sterimol/L: 18.6127 
 
 Surface and Volume Properties
  Accessible surface: 620.228  Positive charged surface: 443.875  Negative charged surface: 176.353  Volume: 308.75
  Hydrophobic surface: 492.943  Hydrophilic surface: 127.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.