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ENAMINE-ZINC05212307

 MMsINC code: MMs01598278
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2CCCc2c2c1N=C(SCC(=O)c1[nH]ccc1)N(CC1OCCC1)C2=O
InChI:   InChI=1/C20H21N3O3S2/c24-15(14-6-2-8-21-14)11-27-20-22-18-17(13-5-1-7-16(13)28-18)19(25)23(20)10-12-4-3-9-26-12/h2,6,8,12,21H,1,3-5,7,9-11H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.06231  SlogP: 3.80324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481338  Sterimol/B1: 3.50292  Sterimol/B2: 3.73373  Sterimol/B3: 5.31753
  Sterimol/B4: 8.61289  Sterimol/L: 17.643 
 
 Surface and Volume Properties
  Accessible surface: 671.478  Positive charged surface: 439.531  Negative charged surface: 231.946  Volume: 372.25
  Hydrophobic surface: 533.773  Hydrophilic surface: 137.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.