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CHEMDIV-ZINC01130916

 MMsINC code: MMs00863099
Type: Neutral
Formula: C22H19N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C22H19N5O5S/c28-19(7-3-14-27-20(29)17-5-1-2-6-18(17)21(27)30)25-15-8-10-16(11-9-15)33(31,32)26-22-23-12-4-13-24-22/h1-2,4-6,8-13H,3,7,14H2,(H,25,28)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.49 g/mol  logS: -5.18129  SlogP: 2.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353659  Sterimol/B1: 3.41422  Sterimol/B2: 4.10625  Sterimol/B3: 4.65982
  Sterimol/B4: 5.35896  Sterimol/L: 22.6582 
 
 Surface and Volume Properties
  Accessible surface: 730.711  Positive charged surface: 428.934  Negative charged surface: 301.777  Volume: 401.875
  Hydrophobic surface: 499.16  Hydrophilic surface: 231.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.