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PUBCHEM-ZINC03833862

 MMsINC code: MMs03077508
Type: Neutral
Formula: C17H21ClN2O2S
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1CNOC(C)(C)C
InChI:   InChI=1/C17H21ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-9,19H,10H2,1-4H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.886 g/mol  logS: -6.03128  SlogP: 5.11512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905111  Sterimol/B1: 2.16553  Sterimol/B2: 3.86376  Sterimol/B3: 5.81247
  Sterimol/B4: 5.94105  Sterimol/L: 16.8682 
 
 Surface and Volume Properties
  Accessible surface: 609.893  Positive charged surface: 327.231  Negative charged surface: 282.663  Volume: 332.875
  Hydrophobic surface: 480.876  Hydrophilic surface: 129.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.