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OTAVA-ZINC05374467

 MMsINC code: MMs02594535
Type: Neutral
Formula: C15H11ClFN3OS
SMILES:   Clc1cc(NC=2S\C(=C\c3n(ccc3)C)\C(=O)N=2)ccc1F
InChI:   InChI=1/C15H11ClFN3OS/c1-20-6-2-3-10(20)8-13-14(21)19-15(22-13)18-9-4-5-12(17)11(16)7-9/h2-8H,1H3,(H,18,19,21)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.79 g/mol  logS: -4.52871  SlogP: 4.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077024  Sterimol/B1: 2.20911  Sterimol/B2: 4.8757  Sterimol/B3: 5.08756
  Sterimol/B4: 5.65477  Sterimol/L: 15.5631 
 
 Surface and Volume Properties
  Accessible surface: 537.6  Positive charged surface: 255.155  Negative charged surface: 282.445  Volume: 285
  Hydrophobic surface: 415.705  Hydrophilic surface: 121.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.