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ENAMINE-ZINC02662958

 MMsINC code: MMs01283457
Type: Neutral
Formula: C22H27N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)\C=C\c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C22H27N3O4S2/c1-3-25(4-2)31(28,29)16-12-9-15(10-13-16)11-14-19(26)24-22-20(21(23)27)17-7-5-6-8-18(17)30-22/h9-14H,3-8H2,1-2H3,(H2,23,27)(H,24,26)/b14-11+

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Potential Energy
Epot(MMFF94)=65.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.607 g/mol  logS: -5.73461  SlogP: 3.40814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288991  Sterimol/B1: 2.28328  Sterimol/B2: 3.28556  Sterimol/B3: 5.47734
  Sterimol/B4: 6.33525  Sterimol/L: 22.2768 
 
 Surface and Volume Properties
  Accessible surface: 739.225  Positive charged surface: 450.549  Negative charged surface: 288.676  Volume: 420
  Hydrophobic surface: 510.628  Hydrophilic surface: 228.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.