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IBS-ZINC02264401

 MMsINC code: MMs01818484
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C19H24N4OS/c1-10(2)7-14-12-5-4-6-13(12)15-16-17(25-19(15)23-14)18(22-9-21-16)20-8-11(3)24/h9-11,24H,4-8H2,1-3H3,(H,20,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.93557  SlogP: 3.71931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325433  Sterimol/B1: 2.33788  Sterimol/B2: 3.37005  Sterimol/B3: 3.56901
  Sterimol/B4: 8.05447  Sterimol/L: 18.2129 
 
 Surface and Volume Properties
  Accessible surface: 618.766  Positive charged surface: 442.512  Negative charged surface: 171.081  Volume: 344.875
  Hydrophobic surface: 425.972  Hydrophilic surface: 192.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.