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CHEMDIV-ZINC05036570

 MMsINC code: MMs00982254
Type: Neutral
Formula: C16H16ClN3O3S2
SMILES:   Clc1sc2cc(n(c2c1)C)C(=O)NCCc1ccc(S(=O)(=O)N)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,(H,19,21)(H2,18,22,23)

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Potential Energy
Epot(MMFF94)=18.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.907 g/mol  logS: -4.59192  SlogP: 2.87227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302507  Sterimol/B1: 1.969  Sterimol/B2: 3.53659  Sterimol/B3: 3.80749
  Sterimol/B4: 6.88697  Sterimol/L: 21.76 
 
 Surface and Volume Properties
  Accessible surface: 633.618  Positive charged surface: 305.994  Negative charged surface: 327.625  Volume: 332.75
  Hydrophobic surface: 457.897  Hydrophilic surface: 175.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00982255
CHEMDIV-ZINC05036570