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AURORAFEINCHEMIE-ZINC02414750

 MMsINC code: MMs00453255
Type: Neutral
Formula: C12H14ClFN2O3S
SMILES:   Clc1cc(NC(=O)NC(CCSC)C(O)=O)ccc1F
InChI:   InChI=1/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.772 g/mol  logS: -3.64695  SlogP: 2.8069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560005  Sterimol/B1: 2.23722  Sterimol/B2: 2.55595  Sterimol/B3: 3.57784
  Sterimol/B4: 8.89102  Sterimol/L: 15.3323 
 
 Surface and Volume Properties
  Accessible surface: 547.311  Positive charged surface: 271.551  Negative charged surface: 275.761  Volume: 266.75
  Hydrophobic surface: 370.748  Hydrophilic surface: 176.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00453256
AURORAFEINCHEMIE-ZINC02414750