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NCID-ZINC01650302

 MMsINC code: MMs02290048
Type: Neutral
Formula: C16H19N5O3S
SMILES:   S(CC(O)Cn1c2N=C(NC(=O)c2nc1)Nc1ccccc1)CCO
InChI:   InChI=1/C16H19N5O3S/c22-6-7-25-9-12(23)8-21-10-17-13-14(21)19-16(20-15(13)24)18-11-4-2-1-3-5-11/h1-5,10,12,22-23H,6-9H2,(H2,18,19,20,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.426 g/mol  logS: -3.40574  SlogP: 1.0789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800757  Sterimol/B1: 2.68035  Sterimol/B2: 3.02363  Sterimol/B3: 4.14064
  Sterimol/B4: 10.0582  Sterimol/L: 16.0716 
 
 Surface and Volume Properties
  Accessible surface: 603.19  Positive charged surface: 401.169  Negative charged surface: 202.021  Volume: 322.875
  Hydrophobic surface: 374.413  Hydrophilic surface: 228.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.