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ENAMINE-ZINC01746478

 MMsINC code: MMs01243853
Type: Neutral
Formula: C23H24FN3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)NC1CCCCC1)N(CC=C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C23H24FN3O2S2/c1-2-12-27-22(29)20-18(15-8-10-16(24)11-9-15)13-30-21(20)26-23(27)31-14-19(28)25-17-6-4-3-5-7-17/h2,8-11,13,17H,1,3-7,12,14H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=50.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.594 g/mol  logS: -7.95961  SlogP: 5.3656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298631  Sterimol/B1: 2.11031  Sterimol/B2: 3.01042  Sterimol/B3: 4.44483
  Sterimol/B4: 9.61714  Sterimol/L: 22.1516 
 
 Surface and Volume Properties
  Accessible surface: 733.26  Positive charged surface: 437.129  Negative charged surface: 296.131  Volume: 413.5
  Hydrophobic surface: 598.03  Hydrophilic surface: 135.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.