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IFLAB-ZINC04854580

 MMsINC code: MMs02066791
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1cc(NC(=O)N2CCn3c(ccc3)C2c2sccc2)ccc1Cl
InChI:   InChI=1/C18H15Cl2N3OS/c19-13-6-5-12(11-14(13)20)21-18(24)23-9-8-22-7-1-3-15(22)17(23)16-4-2-10-25-16/h1-7,10-11,17H,8-9H2,(H,21,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -4.77224  SlogP: 5.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191313  Sterimol/B1: 2.28266  Sterimol/B2: 3.32579  Sterimol/B3: 6.12763
  Sterimol/B4: 7.57755  Sterimol/L: 16.1616 
 
 Surface and Volume Properties
  Accessible surface: 599.489  Positive charged surface: 268.432  Negative charged surface: 331.057  Volume: 337
  Hydrophobic surface: 549.675  Hydrophilic surface: 49.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.