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NCID-ZINC00006595

 MMsINC code: MMs02212907
Type: Neutral
Formula: C14H18ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1C(OC(C)C)=O
InChI:   InChI=1/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.821 g/mol  logS: -5.32361  SlogP: 4.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708576  Sterimol/B1: 2.15963  Sterimol/B2: 2.65213  Sterimol/B3: 4.06892
  Sterimol/B4: 9.35633  Sterimol/L: 14.0307 
 
 Surface and Volume Properties
  Accessible surface: 561.355  Positive charged surface: 327.449  Negative charged surface: 233.906  Volume: 288.125
  Hydrophobic surface: 390.666  Hydrophilic surface: 170.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.