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OTAVA-ZINC02888283

 MMsINC code: MMs02580912
Type: Neutral
Formula: C25H20ClN3O3S
SMILES:   Clc1ccc(cc1)CC1S\C(\N(C1=O)c1ccc(cc1)C)=C(\C(=O)NCc1occc1)/C
#N
InChI:   InChI=1/C25H20ClN3O3S/c1-16-4-10-19(11-5-16)29-24(31)22(13-17-6-8-18(26)9-7-17)33-25(29)21(14-27)23(30)28-15-20-3-2-12-32-20/h2-12,22H,13,15H2,1H3,(H,28,30)/b25-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.972 g/mol  logS: -8.36561  SlogP: 5.25047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579961  Sterimol/B1: 2.19103  Sterimol/B2: 3.42309  Sterimol/B3: 4.05906
  Sterimol/B4: 11.7919  Sterimol/L: 18.5548 
 
 Surface and Volume Properties
  Accessible surface: 745.187  Positive charged surface: 378.021  Negative charged surface: 367.166  Volume: 430.875
  Hydrophobic surface: 608.688  Hydrophilic surface: 136.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.