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CHEMDIV-ZINC06942131

 MMsINC code: MMs01066491
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1c(ccc1S(=O)(=O)N1CC(CCC1)C)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C18H19N3O4S2/c1-12-4-3-9-20(10-12)27(24,25)15-7-6-13(26-15)11-21-17(22)14-5-2-8-19-16(14)18(21)23/h2,5-8,12H,3-4,9-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -3.58482  SlogP: 2.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727502  Sterimol/B1: 2.49485  Sterimol/B2: 4.01012  Sterimol/B3: 4.86106
  Sterimol/B4: 6.08324  Sterimol/L: 17.8943 
 
 Surface and Volume Properties
  Accessible surface: 617.812  Positive charged surface: 374.253  Negative charged surface: 243.56  Volume: 349.375
  Hydrophobic surface: 431.437  Hydrophilic surface: 186.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.