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PUBCHEM-ZINC03858917

 MMsINC code: MMs03078051
Type: Neutral
Formula: C19H15FN4O2S
SMILES:   S1C=2N(NC1=C(C)C)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=2
InChI:   InChI=1/C19H15FN4O2S/c1-10(2)18-23-24-16(21)14(17(25)22-19(24)27-18)9-13-7-8-15(26-13)11-3-5-12(20)6-4-11/h3-9,21,23H,1-2H3/b14-9-,21-16+

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Potential Energy
Epot(MMFF94)=95.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.419 g/mol  logS: -6.55105  SlogP: 4.14737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207333  Sterimol/B1: 2.18882  Sterimol/B2: 4.22546  Sterimol/B3: 5.28688
  Sterimol/B4: 5.32472  Sterimol/L: 18.2308 
 
 Surface and Volume Properties
  Accessible surface: 608.233  Positive charged surface: 310.044  Negative charged surface: 298.19  Volume: 335.75
  Hydrophobic surface: 438.576  Hydrophilic surface: 169.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.