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ENAMINE-ZINC03335421

 MMsINC code: MMs01379443
Type: Neutral
Formula: C21H22F2N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)c1ccccc1)c1c(F)cccc1F
InChI:   InChI=1/C21H22F2N4O4S/c1-21(15-6-3-2-4-7-15)19(28)27(20(29)24-21)14-25-10-12-26(13-11-25)32(30,31)18-16(22)8-5-9-17(18)23/h2-9H,10-14H2,1H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.493 g/mol  logS: -4.17969  SlogP: 2.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835022  Sterimol/B1: 2.5666  Sterimol/B2: 3.41798  Sterimol/B3: 5.34699
  Sterimol/B4: 6.62032  Sterimol/L: 19.4897 
 
 Surface and Volume Properties
  Accessible surface: 671.988  Positive charged surface: 378.646  Negative charged surface: 293.342  Volume: 392.75
  Hydrophobic surface: 525.325  Hydrophilic surface: 146.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.