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MAYBRIDGE-ZINC00107462

 MMsINC code: MMs02132789
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)=49.0311 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: 0.0852153  Sterimol/B1: 3.80683  Sterimol/B2: 3.91217  Sterimol/B3: 4.50983
  Sterimol/B4: 5.41309  Sterimol/L: 16.7431 
 
 Surface and Volume Properties
  Accessible surface: 559.712  Positive charged surface: 219.643  Negative charged surface: 334.226  Volume: 293.5
  Hydrophobic surface: 451.548  Hydrophilic surface: 108.164
 
 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.