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CHEMDIV-ZINC06810468

 MMsINC code: MMs01038152
Type: Neutral
Formula: C17H19ClN4O2S2
SMILES:   Clc1cnc(SC)nc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCC
InChI:   InChI=1/C17H19ClN4O2S2/c1-3-19-14(23)12-9-6-4-5-7-11(9)26-16(12)22-15(24)13-10(18)8-20-17(21-13)25-2/h8H,3-7H2,1-2H3,(H,19,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.95 g/mol  logS: -6.29524  SlogP: 3.79414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365935  Sterimol/B1: 2.14257  Sterimol/B2: 2.50007  Sterimol/B3: 4.74315
  Sterimol/B4: 10.852  Sterimol/L: 17.2374 
 
 Surface and Volume Properties
  Accessible surface: 667.017  Positive charged surface: 409.255  Negative charged surface: 257.762  Volume: 354.375
  Hydrophobic surface: 504.639  Hydrophilic surface: 162.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.