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ENAMINE-ZINC03328013

 MMsINC code: MMs01374675
Type: Ionized
Formula: C18H23N4OS+
SMILES:   s1cc(c2c1N=C(NC2=O)CNCC[NH+](C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4OS/c1-12-4-6-13(7-5-12)14-11-24-18-16(14)17(23)20-15(21-18)10-19-8-9-22(2)3/h4-7,11,19H,8-10H2,1-3H3,(H,20,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -4.6972  SlogP: 1.23102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372362  Sterimol/B1: 2.516  Sterimol/B2: 3.22706  Sterimol/B3: 4.18161
  Sterimol/B4: 6.55026  Sterimol/L: 20.6017 
 
 Surface and Volume Properties
  Accessible surface: 643.08  Positive charged surface: 451.685  Negative charged surface: 191.395  Volume: 341.125
  Hydrophobic surface: 491.589  Hydrophilic surface: 151.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01374674
ENAMINE-ZINC03328013