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PUBCHEM-ZINC02786808

 MMsINC code: MMs02926275
Type: Neutral
Formula: C15H19N5S
SMILES:   S=C(Nc1nn(cc1)C)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C15H19N5S/c1-18-8-7-14(17-18)16-15(21)20-11-9-19(10-12-20)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.418 g/mol  logS: -3.28768  SlogP: 2.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413426  Sterimol/B1: 2.75105  Sterimol/B2: 2.79573  Sterimol/B3: 4.27863
  Sterimol/B4: 5.6772  Sterimol/L: 17.9642 
 
 Surface and Volume Properties
  Accessible surface: 543.72  Positive charged surface: 363.449  Negative charged surface: 180.271  Volume: 292.25
  Hydrophobic surface: 414.32  Hydrophilic surface: 129.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.