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OTAVA-ZINC00630858

 MMsINC code: MMs02555659
Type: Neutral
Formula: C23H21N3O4S2
SMILES:   s1c2c(nc1C)cc(NC(=O)c1ccc(cc1)CNS(=O)(=O)c1cc(OC)ccc1)cc2
InChI:   InChI=1/C23H21N3O4S2/c1-15-25-21-12-18(10-11-22(21)31-15)26-23(27)17-8-6-16(7-9-17)14-24-32(28,29)20-5-3-4-19(13-20)30-2/h3-13,24H,14H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.57 g/mol  logS: -5.68853  SlogP: 4.61052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393623  Sterimol/B1: 3.26348  Sterimol/B2: 4.18586  Sterimol/B3: 4.64628
  Sterimol/B4: 5.8016  Sterimol/L: 24.0661 
 
 Surface and Volume Properties
  Accessible surface: 754.555  Positive charged surface: 420.181  Negative charged surface: 334.374  Volume: 414
  Hydrophobic surface: 600.011  Hydrophilic surface: 154.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.