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CHEMDIV-ZINC01107244

 MMsINC code: MMs00862861
Type: Neutral
Formula: C25H22N6O3S
SMILES:   S(CC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1nnc(n1-c1ccccc1)-c1oc
cc1
InChI:   InChI=1/C25H22N6O3S/c1-17-22(24(33)31(29(17)2)19-12-7-4-8-13-19)26-21(32)16-35-25-28-27-23(20-14-9-15-34-20)30(25)18-10-5-3-6-11-18/h3-15H,16H2,1-2H3,(H,26,32)

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Potential Energy
Epot(MMFF94)=176.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.556 g/mol  logS: -8.2065  SlogP: 3.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037494  Sterimol/B1: 2.21961  Sterimol/B2: 3.18727  Sterimol/B3: 4.57461
  Sterimol/B4: 9.17231  Sterimol/L: 22.1145 
 
 Surface and Volume Properties
  Accessible surface: 792.396  Positive charged surface: 445.175  Negative charged surface: 347.221  Volume: 445.75
  Hydrophobic surface: 654.215  Hydrophilic surface: 138.181
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.