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ENAMINE-ZINC06087519

 MMsINC code: MMs01655787
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CC(CC(C1)C)C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3O2S/c1-13-7-14(2)9-24(8-13)18(26)10-25-12-23-20-19(21(25)27)17(11-28-20)15-3-5-16(22)6-4-15/h3-6,11-14H,7-10H2,1-2H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -5.89238  SlogP: 4.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100742  Sterimol/B1: 2.42544  Sterimol/B2: 4.25602  Sterimol/B3: 6.01989
  Sterimol/B4: 7.27863  Sterimol/L: 15.7439 
 
 Surface and Volume Properties
  Accessible surface: 634.074  Positive charged surface: 378.609  Negative charged surface: 255.465  Volume: 366.75
  Hydrophobic surface: 519.458  Hydrophilic surface: 114.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.