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ANALYTICONDISCOVERY-ZINC04236272

 MMsINC code: MMs00032078
Type: Neutral
Formula: C20H25N3O3S
SMILES:   s1cccc1CNC1=CC=C2N(CC3CC2CN(C3)C(=O)CCOC)C1=O
InChI:   InChI=1/C20H25N3O3S/c1-26-7-6-19(24)22-11-14-9-15(13-22)18-5-4-17(20(25)23(18)12-14)21-10-16-3-2-8-27-16/h2-5,8,14-15,21H,6-7,9-13H2,1H3/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=85.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -2.71361  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127279  Sterimol/B1: 2.10894  Sterimol/B2: 3.91863  Sterimol/B3: 4.27499
  Sterimol/B4: 10.4959  Sterimol/L: 16.1166 
 
 Surface and Volume Properties
  Accessible surface: 641.068  Positive charged surface: 446.587  Negative charged surface: 194.48  Volume: 366.5
  Hydrophobic surface: 558.361  Hydrophilic surface: 82.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.