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PUBCHEM-ZINC06079712

 MMsINC code: MMs03532285
Type: Neutral
Formula: C24H21N5O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)Nc1ccc(cc1)-c1[nH]c2c(n1)c
ccc2
InChI:   InChI=1/C24H21N5O4S/c30-34(31,29-11-13-32-14-12-29)18-9-10-22-21(15-18)28-24(33-22)25-17-7-5-16(6-8-17)23-26-19-3-1-2-4-20(19)27-23/h1-10,15H,11-14H2,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.529 g/mol  logS: -7.54735  SlogP: 4.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220363  Sterimol/B1: 3.67915  Sterimol/B2: 3.90224  Sterimol/B3: 4.30592
  Sterimol/B4: 6.70239  Sterimol/L: 23.4141 
 
 Surface and Volume Properties
  Accessible surface: 755.171  Positive charged surface: 461.333  Negative charged surface: 293.838  Volume: 417.5
  Hydrophobic surface: 586.737  Hydrophilic surface: 168.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.