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CHEMDIV-ZINC00213275

 MMsINC code: MMs00841147
Type: Tautomer
Formula: C14H15F3N4S
SMILES:   s1cccc1-c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C
InChI:   InChI=1/C14H15F3N4S/c1-20-4-6-21(7-5-20)13-18-10(11-3-2-8-22-11)9-12(19-13)14(15,16)17/h2-3,8-9H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.362 g/mol  logS: -4.09082  SlogP: 3.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351384  Sterimol/B1: 2.89607  Sterimol/B2: 3.31765  Sterimol/B3: 4.18131
  Sterimol/B4: 7.11601  Sterimol/L: 15.6713 
 
 Surface and Volume Properties
  Accessible surface: 535.346  Positive charged surface: 308.682  Negative charged surface: 226.664  Volume: 276.5
  Hydrophobic surface: 393.666  Hydrophilic surface: 141.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00841146
CHEMDIV-ZINC00213275