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CHEMBRIDGE-ZINC00443420

 MMsINC code: MMs00616726
Type: Neutral
Formula: C15H18N4O2S
SMILES:   S1\C(\N=C(O)C1CC(=O)NCC)=N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C15H18N4O2S/c1-3-16-13(20)9-12-14(21)17-15(22-12)19-18-10(2)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,16,20)(H,17,19,21)/b18-10+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -4.05491  SlogP: 2.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281405  Sterimol/B1: 2.47527  Sterimol/B2: 2.83091  Sterimol/B3: 4.1388
  Sterimol/B4: 8.83415  Sterimol/L: 17.4655 
 
 Surface and Volume Properties
  Accessible surface: 594.667  Positive charged surface: 376.495  Negative charged surface: 218.172  Volume: 299.625
  Hydrophobic surface: 397.735  Hydrophilic surface: 196.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.