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ENAMINE-ZINC02616281

 MMsINC code: MMs01252598
Type: Neutral
Formula: C21H20N2O5S
SMILES:   s1c2c(nc1CCC(OC(C(=O)NCc1cc3OCOc3cc1)C)=O)cccc2
InChI:   InChI=1/C21H20N2O5S/c1-13(21(25)22-11-14-6-7-16-17(10-14)27-12-26-16)28-20(24)9-8-19-23-15-4-2-3-5-18(15)29-19/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.44971  SlogP: 3.47207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214441  Sterimol/B1: 2.05647  Sterimol/B2: 3.3339  Sterimol/B3: 3.74493
  Sterimol/B4: 6.46994  Sterimol/L: 24.1707 
 
 Surface and Volume Properties
  Accessible surface: 717.399  Positive charged surface: 436.103  Negative charged surface: 281.296  Volume: 370.125
  Hydrophobic surface: 539.192  Hydrophilic surface: 178.207
 
 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.