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CHEMDIV-ZINC06818922

 MMsINC code: MMs01042431
Type: Neutral
Formula: C17H20ClN3O3S
SMILES:   Clc1cccc(NC(=O)c2n(cc(S(=O)(=O)N3CCCC3)c2)C)c1C
InChI:   InChI=1/C17H20ClN3O3S/c1-12-14(18)6-5-7-15(12)19-17(22)16-10-13(11-20(16)2)25(23,24)21-8-3-4-9-21/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=73.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -3.20572  SlogP: 3.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544855  Sterimol/B1: 2.82375  Sterimol/B2: 3.80652  Sterimol/B3: 4.72689
  Sterimol/B4: 6.83683  Sterimol/L: 18.1544 
 
 Surface and Volume Properties
  Accessible surface: 604.587  Positive charged surface: 348.164  Negative charged surface: 256.423  Volume: 334.625
  Hydrophobic surface: 497.82  Hydrophilic surface: 106.767
 
 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.