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ENAMINE-ZINC06087843

 MMsINC code: MMs01656058
Type: Neutral
Formula: C21H21N3O4S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1cc3OCCOc3cc1)C2=O)C
InChI:   InChI=1/C21H21N3O4S/c1-12-2-4-14-17(8-12)29-20-19(14)21(26)24(11-22-20)10-18(25)23-13-3-5-15-16(9-13)28-7-6-27-15/h3,5,9,11-12H,2,4,6-8,10H2,1H3,(H,23,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=82.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.79681  SlogP: 3.39834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523102  Sterimol/B1: 2.33504  Sterimol/B2: 3.70387  Sterimol/B3: 4.21043
  Sterimol/B4: 7.81814  Sterimol/L: 19.7479 
 
 Surface and Volume Properties
  Accessible surface: 662.382  Positive charged surface: 460.19  Negative charged surface: 202.192  Volume: 369.125
  Hydrophobic surface: 515.6  Hydrophilic surface: 146.782
 
 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.