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MAYBRIDGE-ZINC01039930

 MMsINC code: MMs02153457
Type: Neutral
Formula: C19H16ClNO3S
SMILES:   Clc1cc2c(scc2CC(NC(=O)c2ccccc2)C(OC)=O)cc1
InChI:   InChI=1/C19H16ClNO3S/c1-24-19(23)16(21-18(22)12-5-3-2-4-6-12)9-13-11-25-17-8-7-14(20)10-15(13)17/h2-8,10-11,16H,9H2,1H3,(H,21,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.86 g/mol  logS: -6.00327  SlogP: 4.06877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157198  Sterimol/B1: 2.00789  Sterimol/B2: 4.06808  Sterimol/B3: 4.2863
  Sterimol/B4: 10.8793  Sterimol/L: 15.5555 
 
 Surface and Volume Properties
  Accessible surface: 610.705  Positive charged surface: 304.362  Negative charged surface: 303.101  Volume: 336.125
  Hydrophobic surface: 549.996  Hydrophilic surface: 60.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.