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ASINEX-ZINC04951663

 MMsINC code: MMs00411627
Type: Neutral
Formula: C19H19N5O2S
SMILES:   S(CC(=O)N\N=C\C=C/c1occc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C19H19N5O2S/c1-2-24-18(15-8-4-3-5-9-15)22-23-19(24)27-14-17(25)21-20-12-6-10-16-11-7-13-26-16/h3-13H,2,14H2,1H3,(H,21,25)/b10-6-,20-12+

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Potential Energy
Epot(MMFF94)=105.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.46 g/mol  logS: -6.9505  SlogP: 3.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733279  Sterimol/B1: 2.1297  Sterimol/B2: 2.43951  Sterimol/B3: 3.47955
  Sterimol/B4: 7.55991  Sterimol/L: 22.3275 
 
 Surface and Volume Properties
  Accessible surface: 684.611  Positive charged surface: 377.634  Negative charged surface: 306.978  Volume: 359.75
  Hydrophobic surface: 508.052  Hydrophilic surface: 176.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.