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ASINEX-ZINC01365995

 MMsINC code: MMs00248770
Type: Neutral
Formula: C19H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1cc2CC(N(S(=O)(=O)C)c2cc1)C
InChI:   InChI=1/C19H18N4O3S2/c1-12-9-15-10-14(3-4-17(15)23(12)28(2,25)26)16-11-27-19(21-16)22-18(24)13-5-7-20-8-6-13/h3-8,10-12H,9H2,1-2H3,(H,21,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -4.38792  SlogP: 3.16797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170944  Sterimol/B1: 2.56967  Sterimol/B2: 2.59623  Sterimol/B3: 3.68183
  Sterimol/B4: 7.35768  Sterimol/L: 20.3194 
 
 Surface and Volume Properties
  Accessible surface: 643.085  Positive charged surface: 372.163  Negative charged surface: 270.921  Volume: 358.75
  Hydrophobic surface: 489.385  Hydrophilic surface: 153.7
 
 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.