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CHEMDIV-ZINC05036570

 MMsINC code: MMs00982255
Type: Ionized
Formula: C16H15ClN3O3S2-
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C16H16ClN3O3S2/c1-20-12-9-15(17)24-14(12)8-13(20)16(21)19-7-6-10-2-4-11(5-3-10)25(18,22)23/h2-5,8-9H,6-7H2,1H3,(H3,18,19,21,22,23)/p-1

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Potential Energy
Epot(MMFF94)=29.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.899 g/mol  logS: -4.61631  SlogP: 3.19647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331352  Sterimol/B1: 1.969  Sterimol/B2: 3.57999  Sterimol/B3: 3.71989
  Sterimol/B4: 6.91824  Sterimol/L: 21.4541 
 
 Surface and Volume Properties
  Accessible surface: 633.107  Positive charged surface: 282.122  Negative charged surface: 350.985  Volume: 329.875
  Hydrophobic surface: 482.937  Hydrophilic surface: 150.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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MMs00982254
CHEMDIV-ZINC05036570