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CHEMDIV-ZINC06739227

 MMsINC code: MMs01007607
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)=104.13 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: 0.106049  Sterimol/B1: 2.32141  Sterimol/B2: 2.92509  Sterimol/B3: 5.63914
  Sterimol/B4: 9.80802  Sterimol/L: 15.5371 
 
 Surface and Volume Properties
  Accessible surface: 649.21  Positive charged surface: 411.502  Negative charged surface: 237.709  Volume: 366.5
  Hydrophobic surface: 467.207  Hydrophilic surface: 182.003
 
 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.