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CHEMDIV-ZINC06739229

 MMsINC code: MMs01007609
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)N1CCC(CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c1-12-5-7-22(8-6-12)18(23)14-4-3-13(2)15(9-14)20-19-21-16-10-27(24,25)11-17(16)26-19/h3-4,9,12,16-17H,5-8,10-11H2,1-2H3,(H,20,21)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=108.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.60841  SlogP: 2.54742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958014  Sterimol/B1: 2.28934  Sterimol/B2: 2.94057  Sterimol/B3: 5.5276
  Sterimol/B4: 10.0399  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 649.821  Positive charged surface: 408.659  Negative charged surface: 241.162  Volume: 364.25
  Hydrophobic surface: 463.13  Hydrophilic surface: 186.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.