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MAYBRIDGE-ZINC00107465

 MMsINC code: MMs02132790
Type: Neutral
Formula: C17H10ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2oc3c(c2)cccc3)\C#N)cc1
InChI:   InChI=1/C17H10ClNO3S/c18-13-5-7-15(8-6-13)23(20,21)16(11-19)10-14-9-12-3-1-2-4-17(12)22-14/h1-10H/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.79 g/mol  logS: -6.57475  SlogP: 4.42458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12592  Sterimol/B1: 3.56281  Sterimol/B2: 4.06935  Sterimol/B3: 4.1439
  Sterimol/B4: 6.9275  Sterimol/L: 15.5218 
 
 Surface and Volume Properties
  Accessible surface: 545.24  Positive charged surface: 226.336  Negative charged surface: 313.99  Volume: 292.875
  Hydrophobic surface: 435.158  Hydrophilic surface: 110.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.