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CHEMDIV-ZINC04746690

 MMsINC code: MMs00946748
Type: Neutral
Formula: C16H15ClN4O5S
SMILES:   Clc1ccc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)cc1C(O)=O
InChI:   InChI=1/C16H15ClN4O5S/c1-2-26-15(25)10-6-19-16(21-13(10)18)27-7-12(22)20-8-3-4-11(17)9(5-8)14(23)24/h3-6H,2,7H2,1H3,(H,20,22)(H,23,24)(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=63.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.838 g/mol  logS: -5.35208  SlogP: 2.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130488  Sterimol/B1: 2.17858  Sterimol/B2: 2.46782  Sterimol/B3: 3.40625
  Sterimol/B4: 7.73873  Sterimol/L: 21.3288 
 
 Surface and Volume Properties
  Accessible surface: 665.007  Positive charged surface: 404.555  Negative charged surface: 260.452  Volume: 337.875
  Hydrophobic surface: 348.764  Hydrophilic surface: 316.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00946749
CHEMDIV-ZINC04746690