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IBS-ZINC00704015

 MMsINC code: MMs01757244
Type: Neutral
Formula: C16H12Cl2N4OS2
SMILES:   Clc1ccc(Cl)cc1Cc1sc(nc1)NC(=O)CSc1ncccn1
InChI:   InChI=1/C16H12Cl2N4OS2/c17-11-2-3-13(18)10(6-11)7-12-8-21-16(25-12)22-14(23)9-24-15-19-4-1-5-20-15/h1-6,8H,7,9H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.337 g/mol  logS: -6.80311  SlogP: 4.56147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485751  Sterimol/B1: 3.78942  Sterimol/B2: 4.32  Sterimol/B3: 4.71392
  Sterimol/B4: 5.26697  Sterimol/L: 19.5 
 
 Surface and Volume Properties
  Accessible surface: 630.422  Positive charged surface: 327.209  Negative charged surface: 303.213  Volume: 336.25
  Hydrophobic surface: 498.577  Hydrophilic surface: 131.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.