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PHARMEK-ZINC00405551

 MMsINC code: MMs02617770
Type: Neutral
Formula: C11H18N3S+
SMILES:   s1ccnc1N1CC[N+]2(CCCC2)CC1
InChI:   InChI=1/C11H18N3S/c1-2-7-14(6-1)8-4-13(5-9-14)11-12-3-10-15-11/h3,10H,1-2,4-9H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.352 g/mol  logS: -1.25239  SlogP: 1.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13609  Sterimol/B1: 2.48866  Sterimol/B2: 3.49246  Sterimol/B3: 4.14128
  Sterimol/B4: 4.53072  Sterimol/L: 13.7486 
 
 Surface and Volume Properties
  Accessible surface: 423.68  Positive charged surface: 326.191  Negative charged surface: 97.489  Volume: 219.5
  Hydrophobic surface: 375.742  Hydrophilic surface: 47.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.