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IFLAB-ZINC04315796

 MMsINC code: MMs02039770
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2ccc(Cl)cc2)nc1
InChI:   InChI=1/C18H15Cl2N3OS/c19-14-5-1-12(2-6-14)16-11-22-18(23-16)25-10-9-21-17(24)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -7.41647  SlogP: 4.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249297  Sterimol/B1: 2.37536  Sterimol/B2: 2.37754  Sterimol/B3: 3.14802
  Sterimol/B4: 5.65295  Sterimol/L: 23.1366 
 
 Surface and Volume Properties
  Accessible surface: 656.089  Positive charged surface: 306.95  Negative charged surface: 349.139  Volume: 345
  Hydrophobic surface: 533.516  Hydrophilic surface: 122.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.