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PUBCHEM-ZINC02630644

 MMsINC code: MMs02907944
Type: Neutral
Formula: C23H30N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(=O)Nc2ccc(OC)nc2)c(N2CCCCC2)cc1
InChI:   InChI=1/C23H30N4O4S/c1-31-22-11-8-18(17-24-22)25-23(28)20-16-19(32(29,30)27-14-6-3-7-15-27)9-10-21(20)26-12-4-2-5-13-26/h8-11,16-17H,2-7,12-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.583 g/mol  logS: -3.80764  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818762  Sterimol/B1: 2.20849  Sterimol/B2: 4.10423  Sterimol/B3: 4.13743
  Sterimol/B4: 12.6357  Sterimol/L: 17.7579 
 
 Surface and Volume Properties
  Accessible surface: 737.754  Positive charged surface: 555.378  Negative charged surface: 182.376  Volume: 428.375
  Hydrophobic surface: 626.315  Hydrophilic surface: 111.439
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.