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ENAMINE-ZINC05020866

 MMsINC code: MMs01576589
Type: Neutral
Formula: C15H13ClN2O5S
SMILES:   Clc1ccccc1C(NC(=O)COC(=O)c1sc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H13ClN2O5S/c1-9(10-4-2-3-5-11(10)16)17-13(19)8-23-15(20)12-6-7-14(24-12)18(21)22/h2-7,9H,8H2,1H3,(H,17,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.797 g/mol  logS: -5.67674  SlogP: 3.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357704  Sterimol/B1: 2.18342  Sterimol/B2: 3.29189  Sterimol/B3: 5.04765
  Sterimol/B4: 5.61919  Sterimol/L: 19.3268 
 
 Surface and Volume Properties
  Accessible surface: 603.073  Positive charged surface: 246.605  Negative charged surface: 356.468  Volume: 304.125
  Hydrophobic surface: 416.789  Hydrophilic surface: 186.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.