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CHEMSTAR-ZINC02772774

 MMsINC code: MMs01082246
Type: Neutral
Formula: C20H20N8O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C
3=O)cc1
InChI:   InChI=1/C20H20N8O5S/c1-12-8-9-21-19(23-12)25-34(32,33)14-6-4-13(5-7-14)24-15(29)10-28-11-22-17-16(28)18(30)27(3)20(31)26(17)2/h4-9,11H,10H2,1-3H3,(H,24,29)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=-6.98571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.497 g/mol  logS: -4.16459  SlogP: 1.32922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701663  Sterimol/B1: 3.21551  Sterimol/B2: 3.2269  Sterimol/B3: 6.23557
  Sterimol/B4: 6.64253  Sterimol/L: 21.1765 
 
 Surface and Volume Properties
  Accessible surface: 734.583  Positive charged surface: 499.847  Negative charged surface: 234.736  Volume: 407.625
  Hydrophobic surface: 505.256  Hydrophilic surface: 229.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.