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IFLAB-ZINC04087901

 MMsINC code: MMs02015379
Type: Neutral
Formula: C19H24N4O3S2
SMILES:   s1c(nnc1SCC(=O)N1CCCCC1)NC(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C19H24N4O3S2/c1-13(2)26-15-8-6-14(7-9-15)17(25)20-18-21-22-19(28-18)27-12-16(24)23-10-4-3-5-11-23/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=80.2964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.558 g/mol  logS: -6.44175  SlogP: 3.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110121  Sterimol/B1: 2.27539  Sterimol/B2: 2.82952  Sterimol/B3: 4.13147
  Sterimol/B4: 6.96069  Sterimol/L: 23.8457 
 
 Surface and Volume Properties
  Accessible surface: 715.334  Positive charged surface: 434.167  Negative charged surface: 281.167  Volume: 384.875
  Hydrophobic surface: 509.834  Hydrophilic surface: 205.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.