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NIH-ZINC01050115

 MMsINC code: MMs02522467
Type: Neutral
Formula: C22H20N4O5S
SMILES:   S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1cc2N(C)C(=O)N(c2cc1
)C
InChI:   InChI=1/C22H20N4O5S/c1-24-19-11-10-18(13-20(19)25(2)22(24)28)32(29,30)26(16-6-8-17(31-3)9-7-16)21(27)15-5-4-12-23-14-15/h4-14H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.491 g/mol  logS: -4.09776  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133448  Sterimol/B1: 2.18115  Sterimol/B2: 3.12269  Sterimol/B3: 5.53073
  Sterimol/B4: 11.9143  Sterimol/L: 14.5783 
 
 Surface and Volume Properties
  Accessible surface: 637.115  Positive charged surface: 420.859  Negative charged surface: 216.256  Volume: 389.5
  Hydrophobic surface: 495.577  Hydrophilic surface: 141.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.