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CHEMDIV-ZINC06938999

 MMsINC code: MMs01065616
Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C20H21N3O4S/c1-14-8-11-22(12-9-14)28(26,27)16-6-4-15(5-7-16)13-23-19(24)17-3-2-10-21-18(17)20(23)25/h2-7,10,14H,8-9,11-13H2,1H3

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Potential Energy
Epot(MMFF94)=54.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.78034  SlogP: 2.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515161  Sterimol/B1: 3.79758  Sterimol/B2: 3.99846  Sterimol/B3: 4.21978
  Sterimol/B4: 4.23215  Sterimol/L: 19.6583 
 
 Surface and Volume Properties
  Accessible surface: 634.557  Positive charged surface: 399.31  Negative charged surface: 235.247  Volume: 358.375
  Hydrophobic surface: 453.248  Hydrophilic surface: 181.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.