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NIH-ZINC04327316

 MMsINC code: MMs02534271
Type: Neutral
Formula: C19H18N6O4S
SMILES:   S(=O)(=O)(Nc1nc2n(n1)C(CC(=O)N2)c1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H18N6O4S/c1-12(26)20-14-7-9-15(10-8-14)30(28,29)24-18-22-19-21-17(27)11-16(25(19)23-18)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,20,26)(H2,21,22,23,24,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=33.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.457 g/mol  logS: -4.95291  SlogP: 2.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690328  Sterimol/B1: 3.02165  Sterimol/B2: 3.63151  Sterimol/B3: 4.47947
  Sterimol/B4: 7.99278  Sterimol/L: 19.6312 
 
 Surface and Volume Properties
  Accessible surface: 656.288  Positive charged surface: 357.288  Negative charged surface: 298.999  Volume: 362.75
  Hydrophobic surface: 414.747  Hydrophilic surface: 241.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.