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CHEMBRIDGE-ZINC00500852

 MMsINC code: MMs00630404
Type: Neutral
Formula: C14H19N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC)nc2N
InChI:   InChI=1/C14H19N3OS2/c1-4-14(3)6-8-9(7-18-14)20-12-10(8)11(15)16-13(17-12)19-5-2/h4-7H2,1-3H3,(H2,15,16,17)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.458 g/mol  logS: -5.84434  SlogP: 3.89327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378144  Sterimol/B1: 2.77158  Sterimol/B2: 3.005  Sterimol/B3: 3.46775
  Sterimol/B4: 6.35322  Sterimol/L: 16.6701 
 
 Surface and Volume Properties
  Accessible surface: 525.87  Positive charged surface: 337.648  Negative charged surface: 183.095  Volume: 283.5
  Hydrophobic surface: 320.296  Hydrophilic surface: 205.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.