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CHEMDIV-ZINC02911983

 MMsINC code: MMs00889554
Type: Neutral
Formula: C25H31N3O4S
SMILES:   S(=O)(=O)(N(CCCC)CCCC)c1cc2c(NC(=O)C=C2C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C25H31N3O4S/c1-3-5-14-28(15-6-4-2)33(31,32)20-12-13-23-21(16-20)22(17-24(29)27-23)25(30)26-18-19-10-8-7-9-11-19/h7-13,16-17H,3-6,14-15,18H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.606 g/mol  logS: -6.16721  SlogP: 4.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800242  Sterimol/B1: 2.2579  Sterimol/B2: 2.43158  Sterimol/B3: 7.10436
  Sterimol/B4: 8.96268  Sterimol/L: 21.7548 
 
 Surface and Volume Properties
  Accessible surface: 770.87  Positive charged surface: 470.633  Negative charged surface: 300.237  Volume: 451.875
  Hydrophobic surface: 571.977  Hydrophilic surface: 198.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.