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ENAMINE-ZINC03411174

 MMsINC code: MMs01425841
Type: Neutral
Formula: C20H23N3O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C20H23N3O4S2/c21-18(24)17-15-8-1-2-9-16(15)28-20(17)22-19(25)13-6-5-7-14(12-13)29(26,27)23-10-3-4-11-23/h5-7,12H,1-4,8-11H2,(H2,21,24)(H,22,25)

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Potential Energy
Epot(MMFF94)=64.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.553 g/mol  logS: -5.12675  SlogP: 2.76254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466134  Sterimol/B1: 2.48153  Sterimol/B2: 3.98861  Sterimol/B3: 4.39954
  Sterimol/B4: 7.6288  Sterimol/L: 18.9116 
 
 Surface and Volume Properties
  Accessible surface: 676.367  Positive charged surface: 430.514  Negative charged surface: 245.852  Volume: 382.875
  Hydrophobic surface: 495.436  Hydrophilic surface: 180.931
 
 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.