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ENAMINE-ZINC06862507

 MMsINC code: MMs01707462
Type: Neutral
Formula: C16H17ClN2O3S2
SMILES:   Clc1ccc(NC(=O)c2sccc2C)cc1S(=O)(=O)N1CCCC1
InChI:   InChI=1/C16H17ClN2O3S2/c1-11-6-9-23-15(11)16(20)18-12-4-5-13(17)14(10-12)24(21,22)19-7-2-3-8-19/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.908 g/mol  logS: -4.52224  SlogP: 3.74672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104141  Sterimol/B1: 2.19075  Sterimol/B2: 4.35647  Sterimol/B3: 4.68575
  Sterimol/B4: 6.25841  Sterimol/L: 16.6554 
 
 Surface and Volume Properties
  Accessible surface: 586.448  Positive charged surface: 305.331  Negative charged surface: 281.117  Volume: 323.625
  Hydrophobic surface: 499.46  Hydrophilic surface: 86.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.