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PUBCHEM-ZINC06257199

 MMsINC code: MMs03642815
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1sc(cc1)C(N1CCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C16H17ClN2O2S/c1-10-9-18-7-6-11(10)15(13-4-5-14(17)22-13)19-8-2-3-12(19)16(20)21/h4-7,9,12,15H,2-3,8H2,1H3,(H,20,21)/t12-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -3.327  SlogP: 3.83882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349683  Sterimol/B1: 1.98768  Sterimol/B2: 3.63856  Sterimol/B3: 6.71717
  Sterimol/B4: 8.07635  Sterimol/L: 13.3668 
 
 Surface and Volume Properties
  Accessible surface: 525.929  Positive charged surface: 315.42  Negative charged surface: 210.508  Volume: 301.375
  Hydrophobic surface: 447.691  Hydrophilic surface: 78.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03642816
PUBCHEM-ZINC06257199