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IBS-ZINC04843884

 MMsINC code: MMs01900769
Type: Ionized
Formula: C15H23N4S+
SMILES:   S1Cc2c(CC1(C)C)c(C#N)c(nc2CC)NCC[NH3+]
InChI:   InChI=1/C15H22N4S/c1-4-13-12-9-20-15(2,3)7-10(12)11(8-17)14(19-13)18-6-5-16/h4-7,9,16H2,1-3H3,(H,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.443 g/mol  logS: -2.57125  SlogP: 2.00372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637656  Sterimol/B1: 2.38928  Sterimol/B2: 2.54815  Sterimol/B3: 4.28154
  Sterimol/B4: 9.4364  Sterimol/L: 15.7407 
 
 Surface and Volume Properties
  Accessible surface: 554.259  Positive charged surface: 404.578  Negative charged surface: 149.681  Volume: 298.375
  Hydrophobic surface: 292.818  Hydrophilic surface: 261.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01900767
IBS-ZINC04843884