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OTAVA-ZINC00935605

 MMsINC code: MMs02556346
Type: Neutral
Formula: C25H22N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(Oc2ccc(cc2)-c2ccccc2)C)cc1
InChI:   InChI=1/C25H22N4O4S/c1-18(33-22-12-8-20(9-13-22)19-6-3-2-4-7-19)24(30)28-21-10-14-23(15-11-21)34(31,32)29-25-26-16-5-17-27-25/h2-18H,1H3,(H,28,30)(H,26,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.541 g/mol  logS: -7.35172  SlogP: 4.3504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214961  Sterimol/B1: 2.22704  Sterimol/B2: 4.62838  Sterimol/B3: 5.77023
  Sterimol/B4: 5.99129  Sterimol/L: 24.1727 
 
 Surface and Volume Properties
  Accessible surface: 756.479  Positive charged surface: 416.196  Negative charged surface: 329.719  Volume: 428.375
  Hydrophobic surface: 577.149  Hydrophilic surface: 179.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.