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ASINEX-ZINC00182320

 MMsINC code: MMs00086616
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H19N3O2S/c1-9(2)12-5-7-13(8-6-12)14-18(11(4)20)17-15(21-14)16-10(3)19/h5-9,14H,1-4H3,(H,16,17,19)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.78808  SlogP: 2.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122095  Sterimol/B1: 2.37605  Sterimol/B2: 2.72573  Sterimol/B3: 5.40746
  Sterimol/B4: 7.18426  Sterimol/L: 15.9474 
 
 Surface and Volume Properties
  Accessible surface: 556.696  Positive charged surface: 339.77  Negative charged surface: 216.925  Volume: 291.25
  Hydrophobic surface: 380.54  Hydrophilic surface: 176.156
 
 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.