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PUBCHEM-ZINC01020413

 MMsINC code: MMs02758828
Type: Neutral
Formula: C18H23N3O4S2
SMILES:   s1cc(nc1NC(=O)CC(C)C)-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C18H23N3O4S2/c1-13(2)11-17(22)20-18-19-16(12-26-18)14-3-5-15(6-4-14)27(23,24)21-7-9-25-10-8-21/h3-6,12-13H,7-11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=73.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -4.89813  SlogP: 2.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261297  Sterimol/B1: 2.99333  Sterimol/B2: 3.19133  Sterimol/B3: 4.78224
  Sterimol/B4: 5.9592  Sterimol/L: 21.1028 
 
 Surface and Volume Properties
  Accessible surface: 661.993  Positive charged surface: 426.762  Negative charged surface: 235.231  Volume: 365.125
  Hydrophobic surface: 498.357  Hydrophilic surface: 163.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.