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CHEMBLOCK-ZINC04708266

 MMsINC code: MMs00571404
Type: Neutral
Formula: C18H22N6OS2
SMILES:   s1c(nnc1NC(=O)c1sc2nc3CCN(Cc3cc2c1N)C(C)C)CC
InChI:   InChI=1/C18H22N6OS2/c1-4-13-22-23-18(26-13)21-16(25)15-14(19)11-7-10-8-24(9(2)3)6-5-12(10)20-17(11)27-15/h7,9H,4-6,8,19H2,1-3H3,(H,21,23,25)

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Potential Energy
Epot(MMFF94)=73.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.547 g/mol  logS: -5.23039  SlogP: 3.57754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190509  Sterimol/B1: 2.46186  Sterimol/B2: 4.21079  Sterimol/B3: 4.5677
  Sterimol/B4: 4.65308  Sterimol/L: 21.9014 
 
 Surface and Volume Properties
  Accessible surface: 656.16  Positive charged surface: 405.731  Negative charged surface: 244.747  Volume: 364.625
  Hydrophobic surface: 440.075  Hydrophilic surface: 216.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00571405
CHEMBLOCK-ZINC04708266