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CHEMDIV-ZINC06739230

 MMsINC code: MMs01007610
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+/m0/s1

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Potential Energy
Epot(MMFF94)=103.722 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: 0.0956723  Sterimol/B1: 2.14278  Sterimol/B2: 3.19711  Sterimol/B3: 5.02745
  Sterimol/B4: 10.0426  Sterimol/L: 15.5963 
 
 Surface and Volume Properties
  Accessible surface: 647.078  Positive charged surface: 408.311  Negative charged surface: 238.767  Volume: 364.625
  Hydrophobic surface: 462.171  Hydrophilic surface: 184.907
 
 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.