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MAYBRIDGE-ZINC00144714

 MMsINC code: MMs02140329
Type: Neutral
Formula: C16H26N3S+
SMILES:   S(Cc1c(C)c(C)c(C)c(C)c1C)C=1NC[NH+](CN=1)C
InChI:   InChI=1/C16H25N3S/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16/h7-9H2,1-6H3,(H,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.471 g/mol  logS: -4.47656  SlogP: 2.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472573  Sterimol/B1: 3.3655  Sterimol/B2: 3.64758  Sterimol/B3: 4.81428
  Sterimol/B4: 4.85149  Sterimol/L: 16.399 
 
 Surface and Volume Properties
  Accessible surface: 559.747  Positive charged surface: 423.096  Negative charged surface: 136.651  Volume: 312.125
  Hydrophobic surface: 443.204  Hydrophilic surface: 116.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02140330
MAYBRIDGE-ZINC00144714