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ENAMINE-ZINC03887643

 MMsINC code: MMs01528810
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SCC(O)=O)n1Cc1ccccc1
InChI:   InChI=1/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=59.5901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -7.41851  SlogP: 4.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109385  Sterimol/B1: 2.4107  Sterimol/B2: 4.24345  Sterimol/B3: 4.30163
  Sterimol/B4: 8.14074  Sterimol/L: 17.4621 
 
 Surface and Volume Properties
  Accessible surface: 589.811  Positive charged surface: 259.09  Negative charged surface: 330.721  Volume: 331.625
  Hydrophobic surface: 425.622  Hydrophilic surface: 164.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01528811
ENAMINE-ZINC03887643