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IFLAB-ZINC04120078

 MMsINC code: MMs02017755
Type: Neutral
Formula: C19H19ClN2O2S
SMILES:   Clc1ccc(cc1)CSC1=NCCN1C(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19ClN2O2S/c1-24-17-8-4-14(5-9-17)12-18(23)22-11-10-21-19(22)25-13-15-2-6-16(20)7-3-15/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -5.71782  SlogP: 4.28907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086743  Sterimol/B1: 3.10156  Sterimol/B2: 4.70865  Sterimol/B3: 5.13044
  Sterimol/B4: 8.51411  Sterimol/L: 17.0575 
 
 Surface and Volume Properties
  Accessible surface: 647.107  Positive charged surface: 401.101  Negative charged surface: 246.006  Volume: 343.875
  Hydrophobic surface: 572.684  Hydrophilic surface: 74.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.