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CHEMDIV-ZINC05183337

 MMsINC code: MMs00994481
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(NC(=O)C(N2N=Nc3sc4CCCCc4c3C2=O)C)c(cc1)C
InChI:   InChI=1/C19H19ClN4O2S/c1-10-7-8-12(20)9-14(10)21-17(25)11(2)24-19(26)16-13-5-3-4-6-15(13)27-18(16)22-23-24/h7-9,11H,3-6H2,1-2H3,(H,21,25)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -6.02694  SlogP: 5.07036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611719  Sterimol/B1: 3.50226  Sterimol/B2: 3.60825  Sterimol/B3: 5.44025
  Sterimol/B4: 7.76672  Sterimol/L: 18.1361 
 
 Surface and Volume Properties
  Accessible surface: 633.475  Positive charged surface: 337.709  Negative charged surface: 295.766  Volume: 355.5
  Hydrophobic surface: 563.475  Hydrophilic surface: 70
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.