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CHEMDIV-ZINC06918085

 MMsINC code: MMs01062167
Type: Neutral
Formula: C18H16FN3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C18H16FN3O3S2/c19-12-3-7-13(8-4-12)20-17(23)11-1-5-14(6-2-11)21-18-22-15-9-27(24,25)10-16(15)26-18/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=98.7534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.474 g/mol  logS: -5.4034  SlogP: 2.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203296  Sterimol/B1: 2.11679  Sterimol/B2: 4.08136  Sterimol/B3: 4.79597
  Sterimol/B4: 4.80274  Sterimol/L: 20.8511 
 
 Surface and Volume Properties
  Accessible surface: 627.628  Positive charged surface: 316.516  Negative charged surface: 311.112  Volume: 336.625
  Hydrophobic surface: 442.493  Hydrophilic surface: 185.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.