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MAYBRIDGE-ZINC04366601

 MMsINC code: MMs02171613
Type: Neutral
Formula: C15H18F3N3O4S
SMILES:   S(=O)(=O)(NNC(=O)C1(O)C2CCN(C1)CC2)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C15H18F3N3O4S/c16-15(17,18)11-1-3-12(4-2-11)26(24,25)20-19-13(22)14(23)9-21-7-5-10(14)6-8-21/h1-4,10,20,23H,5-9H2,(H,19,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=126.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.386 g/mol  logS: -3.31944  SlogP: 0.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943485  Sterimol/B1: 3.41627  Sterimol/B2: 4.37497  Sterimol/B3: 5.0696
  Sterimol/B4: 5.0896  Sterimol/L: 15.2362 
 
 Surface and Volume Properties
  Accessible surface: 562.811  Positive charged surface: 297.635  Negative charged surface: 265.176  Volume: 307.875
  Hydrophobic surface: 312.79  Hydrophilic surface: 250.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02171614
MAYBRIDGE-ZINC04366601