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ENAMINE-ZINC03344227

 MMsINC code: MMs01385091
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2c(nc1CCCC(=O)Nc1ccc(N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C21H23N3O2S/c25-20(6-3-7-21-23-18-4-1-2-5-19(18)27-21)22-16-8-10-17(11-9-16)24-12-14-26-15-13-24/h1-2,4-5,8-11H,3,6-7,12-15H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=146.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.23585  SlogP: 4.09427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362841  Sterimol/B1: 2.64224  Sterimol/B2: 2.80379  Sterimol/B3: 5.29178
  Sterimol/B4: 6.16417  Sterimol/L: 21.3522 
 
 Surface and Volume Properties
  Accessible surface: 678.126  Positive charged surface: 457.601  Negative charged surface: 220.525  Volume: 364.125
  Hydrophobic surface: 589.492  Hydrophilic surface: 88.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.