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CHEMDIV-ZINC06800292

 MMsINC code: MMs01028804
Type: Ionized
Formula: C18H25N4O3S+
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CC[NH+](CC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O3S/c1-4-21-9-11-22(12-10-21)18(23)17-13-16(19-26(24,25)20(17)3)15-7-5-14(2)6-8-15/h5-8,13H,4,9-12H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=65.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -3.39078  SlogP: -0.39478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947043  Sterimol/B1: 2.60678  Sterimol/B2: 3.71081  Sterimol/B3: 4.88039
  Sterimol/B4: 8.48263  Sterimol/L: 17.7373 
 
 Surface and Volume Properties
  Accessible surface: 627.241  Positive charged surface: 419.338  Negative charged surface: 207.903  Volume: 356.5
  Hydrophobic surface: 469.564  Hydrophilic surface: 157.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01028803
CHEMDIV-ZINC06800292