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NCID-ZINC01560898

 MMsINC code: MMs02223150
Type: Neutral
Formula: C9H10ClNO3S
SMILES:   ClCC(=O)NC(CC(O)=O)c1sccc1
InChI:   InChI=1/C9H10ClNO3S/c10-5-8(12)11-6(4-9(13)14)7-2-1-3-15-7/h1-3,6H,4-5H2,(H,11,12)(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.702 g/mol  logS: -1.98072  SlogP: 1.7144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127461  Sterimol/B1: 2.79236  Sterimol/B2: 2.83429  Sterimol/B3: 3.99003
  Sterimol/B4: 6.83179  Sterimol/L: 12.7251 
 
 Surface and Volume Properties
  Accessible surface: 432.037  Positive charged surface: 203.568  Negative charged surface: 228.47  Volume: 206.625
  Hydrophobic surface: 238.255  Hydrophilic surface: 193.782
 
 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


MMs02223151
NCID-ZINC01560898