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COMGENEX-ZINC04586726

 MMsINC code: MMs01149212
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N1CCCCC1)N(C)C2=O)-c1ccccc1
InChI:   InChI=1/C20H21N3O2S2/c1-22-19(25)17-15(14-8-4-2-5-9-14)12-26-18(17)21-20(22)27-13-16(24)23-10-6-3-7-11-23/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=52.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.34542  SlogP: 4.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254889  Sterimol/B1: 1.969  Sterimol/B2: 2.85647  Sterimol/B3: 3.4566
  Sterimol/B4: 8.12461  Sterimol/L: 19.8915 
 
 Surface and Volume Properties
  Accessible surface: 646.125  Positive charged surface: 414.246  Negative charged surface: 231.879  Volume: 366.375
  Hydrophobic surface: 560.504  Hydrophilic surface: 85.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.