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CHEMBLOCK-ZINC04615155

 MMsINC code: MMs00561959
Type: Neutral
Formula: C11H13ClN2O3S
SMILES:   Clc1ccc(NC(=O)CSCC(N)C(O)=O)cc1
InChI:   InChI=1/C11H13ClN2O3S/c12-7-1-3-8(4-2-7)14-10(15)6-18-5-9(13)11(16)17/h1-4,9H,5-6,13H2,(H,14,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.755 g/mol  logS: -3.00034  SlogP: 1.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388955  Sterimol/B1: 2.78856  Sterimol/B2: 3.04293  Sterimol/B3: 4.05956
  Sterimol/B4: 4.57381  Sterimol/L: 17.726 
 
 Surface and Volume Properties
  Accessible surface: 515.099  Positive charged surface: 278.852  Negative charged surface: 236.247  Volume: 244.5
  Hydrophobic surface: 299.079  Hydrophilic surface: 216.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.