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NCID-ZINC01608584

 MMsINC code: MMs02260008
Type: Tautomer
Formula: C12H23N4S+
SMILES:   S(CCCCC[NH2+]C(C)C)c1nc(ncc1)N
InChI:   InChI=1/C12H22N4S/c1-10(2)14-7-4-3-5-9-17-11-6-8-15-12(13)16-11/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.41 g/mol  logS: -2.9453  SlogP: 1.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222025  Sterimol/B1: 2.42277  Sterimol/B2: 3.16883  Sterimol/B3: 3.73749
  Sterimol/B4: 5.4225  Sterimol/L: 18.6467 
 
 Surface and Volume Properties
  Accessible surface: 553.243  Positive charged surface: 426.692  Negative charged surface: 126.551  Volume: 270.125
  Hydrophobic surface: 349.829  Hydrophilic surface: 203.414
 
 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:


MMs02260007
NCID-ZINC01608584