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CHEMBLOCK-ZINC04744644

 MMsINC code: MMs00575934
Type: Neutral
Formula: C19H24N4O2S2
SMILES:   s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C19H24N4O2S2/c1-11-9-12(2)22-19(21-11)26-10-15(24)23-18-16(17(20)25)13-7-5-3-4-6-8-14(13)27-18/h9H,3-8,10H2,1-2H3,(H2,20,25)(H,23,24)

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Potential Energy
Epot(MMFF94)=106.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.559 g/mol  logS: -6.87047  SlogP: 3.64358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253506  Sterimol/B1: 2.80836  Sterimol/B2: 3.23773  Sterimol/B3: 3.68596
  Sterimol/B4: 6.96456  Sterimol/L: 19.7444 
 
 Surface and Volume Properties
  Accessible surface: 671.11  Positive charged surface: 439.183  Negative charged surface: 231.927  Volume: 370.75
  Hydrophobic surface: 484.821  Hydrophilic surface: 186.289
 
 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.