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ENAMINE-ZINC03886643

 MMsINC code: MMs01527979
Type: Neutral
Formula: C12H13ClN2O5S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.764 g/mol  logS: -4.24502  SlogP: 2.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097955  Sterimol/B1: 2.10282  Sterimol/B2: 3.41382  Sterimol/B3: 4.40031
  Sterimol/B4: 9.00533  Sterimol/L: 15.0016 
 
 Surface and Volume Properties
  Accessible surface: 537.293  Positive charged surface: 233.813  Negative charged surface: 303.48  Volume: 270.75
  Hydrophobic surface: 309.761  Hydrophilic surface: 227.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01527980
ENAMINE-ZINC03886643