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IBS-ZINC01452935

 MMsINC code: MMs01769096
Type: Neutral
Formula: C15H11Cl2N3OS2
SMILES:   Clc1cc(ccc1Cl)CC1S\C(\NC1=O)=N/N=C/c1sccc1
InChI:   InChI=1/C15H11Cl2N3OS2/c16-11-4-3-9(6-12(11)17)7-13-14(21)19-15(23-13)20-18-8-10-2-1-5-22-10/h1-6,8,13H,7H2,(H,19,20,21)/b18-8+/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.311 g/mol  logS: -6.55363  SlogP: 4.21907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235797  Sterimol/B1: 2.79401  Sterimol/B2: 3.2075  Sterimol/B3: 4.94608
  Sterimol/B4: 7.2236  Sterimol/L: 16.5414 
 
 Surface and Volume Properties
  Accessible surface: 600.533  Positive charged surface: 245.346  Negative charged surface: 355.187  Volume: 312.25
  Hydrophobic surface: 456.075  Hydrophilic surface: 144.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.