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CHEMDIV-ZINC06739232

 MMsINC code: MMs01007612
Type: Neutral
Formula: C19H27N3O4S2
SMILES:   S1C2C(N=C1N(CC(C)C)c1ccc(cc1)C(=O)NCCOC)CS(=O)(=O)C2
InChI:   InChI=1/C19H27N3O4S2/c1-13(2)10-22(19-21-16-11-28(24,25)12-17(16)27-19)15-6-4-14(5-7-15)18(23)20-8-9-26-3/h4-7,13,16-17H,8-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.574 g/mol  logS: -4.05196  SlogP: 1.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862779  Sterimol/B1: 3.93744  Sterimol/B2: 4.0609  Sterimol/B3: 4.57978
  Sterimol/B4: 9.472  Sterimol/L: 17.8585 
 
 Surface and Volume Properties
  Accessible surface: 703.588  Positive charged surface: 468.325  Negative charged surface: 235.263  Volume: 388.125
  Hydrophobic surface: 509.18  Hydrophilic surface: 194.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.