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NCID-ZINC01684485

 MMsINC code: MMs02317883
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OCCC1)NC(=O)C
InChI:   InChI=1/C18H19N5O2S/c1-12(24)20-18-21-16-15(19-11-23(16)14-8-5-9-25-14)17(22-18)26-10-13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,20,21,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -5.85345  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477855  Sterimol/B1: 1.97827  Sterimol/B2: 3.61391  Sterimol/B3: 3.71138
  Sterimol/B4: 9.63681  Sterimol/L: 18.0648 
 
 Surface and Volume Properties
  Accessible surface: 633.133  Positive charged surface: 431.244  Negative charged surface: 201.889  Volume: 339
  Hydrophobic surface: 491.99  Hydrophilic surface: 141.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.