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CHEMBRIDGE-ZINC00467622

 MMsINC code: MMs00625439
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   s1ccc(C)c1C1N(C(=O)C)C(=S)NC(C)=C1C(OC)=O
InChI:   InChI=1/C14H16N2O3S2/c1-7-5-6-21-12(7)11-10(13(18)19-4)8(2)15-14(20)16(11)9(3)17/h5-6,11H,1-4H3,(H,15,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -4.00834  SlogP: 2.37672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235807  Sterimol/B1: 2.19945  Sterimol/B2: 2.82199  Sterimol/B3: 6.08483
  Sterimol/B4: 8.84103  Sterimol/L: 11.0656 
 
 Surface and Volume Properties
  Accessible surface: 498.102  Positive charged surface: 267.424  Negative charged surface: 230.677  Volume: 284.875
  Hydrophobic surface: 362.224  Hydrophilic surface: 135.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.