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PEAKDALE-ZINC01502763

MMsINC code: MMs02612894

Type: Neutral
Formula: C15H25N3O2S
SMILES:   S(=O)(=O)(N(CCC)C1CCN(CC1)C)c1ccc(N)cc1
InChI:   InChI=1/C15H25N3O2S/c1-3-10-18(14-8-11-17(2)12-9-14)21(19,20)15-6-4-13(16)5-7-15/h4-7,14H,3,8-12,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -1.99857  SlogP: 1.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119341  Sterimol/B1: 2.22298  Sterimol/B2: 2.44768  Sterimol/B3: 5.43819
  Sterimol/B4: 9.15451  Sterimol/L: 14.4579 
 
 Surface and Volume Properties
  Accessible surface: 543.271  Positive charged surface: 394.229  Negative charged surface: 149.041  Volume: 302.375
  Hydrophobic surface: 406.047  Hydrophilic surface: 137.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02612895
PEAKDALE-ZINC01502763