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ASINEX-ZINC00179677

 MMsINC code: MMs00085894
Type: Neutral
Formula: C14H17N3O2S
SMILES:   S=C1NC(C(C(=O)N)=C(N1)C)c1cc(C)c(OC)cc1
InChI:   InChI=1/C14H17N3O2S/c1-7-6-9(4-5-10(7)19-3)12-11(13(15)18)8(2)16-14(20)17-12/h4-6,12H,1-3H3,(H2,15,18)(H2,16,17,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.81544  SlogP: 1.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215141  Sterimol/B1: 2.87231  Sterimol/B2: 3.05399  Sterimol/B3: 4.9632
  Sterimol/B4: 7.51779  Sterimol/L: 13.2352 
 
 Surface and Volume Properties
  Accessible surface: 512.556  Positive charged surface: 320.141  Negative charged surface: 192.415  Volume: 272.5
  Hydrophobic surface: 313.87  Hydrophilic surface: 198.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.