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ENAMINE-ZINC03470389

 MMsINC code: MMs01461108
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NNC(=C)c1oc2c(c1)cccc2
InChI:   InChI=1/C21H21N3O4S/c1-15(20-14-16-7-2-3-10-19(16)28-20)22-23-21(25)17-8-6-9-18(13-17)29(26,27)24-11-4-5-12-24/h2-3,6-10,13-14,22H,1,4-5,11-12H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=85.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.62217  SlogP: 3.1226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339003  Sterimol/B1: 3.08514  Sterimol/B2: 3.16691  Sterimol/B3: 5.14622
  Sterimol/B4: 6.93659  Sterimol/L: 20.8924 
 
 Surface and Volume Properties
  Accessible surface: 683.36  Positive charged surface: 380.394  Negative charged surface: 297.611  Volume: 375
  Hydrophobic surface: 525.421  Hydrophilic surface: 157.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.