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IFLAB-ZINC05181238

 MMsINC code: MMs02077440
Type: Neutral
Formula: C18H22ClN3OS
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)C(=O)C1CCCCC1
InChI:   InChI=1/C18H22ClN3OS/c19-14-6-7-15-16(12-14)24-18(20-15)22-10-8-21(9-11-22)17(23)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.913 g/mol  logS: -5.40337  SlogP: 4.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05357  Sterimol/B1: 2.42775  Sterimol/B2: 3.58824  Sterimol/B3: 3.90055
  Sterimol/B4: 6.61482  Sterimol/L: 19.0912 
 
 Surface and Volume Properties
  Accessible surface: 608.336  Positive charged surface: 382.251  Negative charged surface: 226.085  Volume: 335.5
  Hydrophobic surface: 549.691  Hydrophilic surface: 58.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.