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ENAMINE-ZINC02631580

 MMsINC code: MMs01262662
Type: Ionized
Formula: C18H14ClN2O5S2-
SMILES:   Clc1ccc(cc1)\C=C(/Sc1oc2c(n1)cc(S(=O)(=O)N(C)C)cc2)\C(=O)[O-
]
InChI:   InChI=1/C18H15ClN2O5S2/c1-21(2)28(24,25)13-7-8-15-14(10-13)20-18(26-15)27-16(17(22)23)9-11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,22,23)/p-1/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.904 g/mol  logS: -6.88144  SlogP: 2.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765441  Sterimol/B1: 2.38377  Sterimol/B2: 4.35513  Sterimol/B3: 4.91851
  Sterimol/B4: 5.38949  Sterimol/L: 18.4928 
 
 Surface and Volume Properties
  Accessible surface: 654.36  Positive charged surface: 301.294  Negative charged surface: 353.066  Volume: 359.875
  Hydrophobic surface: 486.644  Hydrophilic surface: 167.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01262661
ENAMINE-ZINC02631580