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CHEMDIV-ZINC06800263

 MMsINC code: MMs01028773
Type: Ionized
Formula: C19H27N4O4S+
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCC[NH+]1CCOCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H26N4O4S/c1-15-4-6-16(7-5-15)17-14-18(22(2)28(25,26)21-17)19(24)20-8-3-9-23-10-12-27-13-11-23/h4-7,14H,3,8-13H2,1-2H3,(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=60.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -3.51397  SlogP: -0.72038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834575  Sterimol/B1: 2.26482  Sterimol/B2: 4.0647  Sterimol/B3: 4.73006
  Sterimol/B4: 11.1323  Sterimol/L: 17.7679 
 
 Surface and Volume Properties
  Accessible surface: 691.141  Positive charged surface: 483.017  Negative charged surface: 208.125  Volume: 380.75
  Hydrophobic surface: 529.254  Hydrophilic surface: 161.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01028772
CHEMDIV-ZINC06800263