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ENAMINE-ZINC00667827

 MMsINC code: MMs01234890
Type: Ionized
Formula: C21H15ClN3O3S2-
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(S(=O)([O-])=[NH])
cc1
InChI:   InChI=1/C21H16ClN3O3S2/c22-20-10-9-19(29-20)18-11-16(15-3-1-2-4-17(15)25-18)21(26)24-12-13-5-7-14(8-6-13)30(23,27)28/h1-11H,12H2,(H3,23,24,26,27,28)/p-1

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Potential Energy
Epot(MMFF94)=59.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.954 g/mol  logS: -7.20173  SlogP: 4.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560961  Sterimol/B1: 2.56249  Sterimol/B2: 3.74451  Sterimol/B3: 4.18799
  Sterimol/B4: 12.1402  Sterimol/L: 17.5269 
 
 Surface and Volume Properties
  Accessible surface: 697.009  Positive charged surface: 278.788  Negative charged surface: 412.756  Volume: 382.375
  Hydrophobic surface: 530.716  Hydrophilic surface: 166.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01234889
ENAMINE-ZINC00667827