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ENAMINE-ZINC03337457

 MMsINC code: MMs01380802
Type: Ionized
Formula: C18H15ClN3O4S2-
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)NCc1ccc(S(=O)([O-])=[NH])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,(H4,20,21,22,23,24,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.92 g/mol  logS: -6.11012  SlogP: 2.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212368  Sterimol/B1: 3.57091  Sterimol/B2: 3.72655  Sterimol/B3: 4.23248
  Sterimol/B4: 5.25758  Sterimol/L: 22.8341 
 
 Surface and Volume Properties
  Accessible surface: 686.26  Positive charged surface: 299.636  Negative charged surface: 381.088  Volume: 362.25
  Hydrophobic surface: 480.116  Hydrophilic surface: 206.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01380801
ENAMINE-ZINC03337457