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ENAMINE-ZINC03337457

 MMsINC code: MMs01380801
Type: Neutral
Formula: C18H16ClN3O4S2
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)NCc1ccc(S(=O)(=O)N)cc1)cccc2
InChI:   InChI=1/C18H16ClN3O4S2/c19-16-13-3-1-2-4-14(13)27-17(16)18(24)22-10-15(23)21-9-11-5-7-12(8-6-11)28(20,25)26/h1-8H,9-10H2,(H,21,23)(H,22,24)(H2,20,25,26)

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Potential Energy
Epot(MMFF94)=36.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.928 g/mol  logS: -6.08573  SlogP: 2.5147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185587  Sterimol/B1: 3.6174  Sterimol/B2: 3.61813  Sterimol/B3: 4.44504
  Sterimol/B4: 4.8457  Sterimol/L: 23.1627 
 
 Surface and Volume Properties
  Accessible surface: 689.753  Positive charged surface: 330.635  Negative charged surface: 353.582  Volume: 362.25
  Hydrophobic surface: 458.448  Hydrophilic surface: 231.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01380802
ENAMINE-ZINC03337457