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PUBCHEM-ZINC03956359

 MMsINC code: MMs03085838
Type: Neutral
Formula: C15H19N5OS2
SMILES:   s1ccnc1CN1CC2(CCCN(C2)C(=O)c2nnsc2)CC1
InChI:   InChI=1/C15H19N5OS2/c21-14(12-9-23-18-17-12)20-5-1-2-15(11-20)3-6-19(10-15)8-13-16-4-7-22-13/h4,7,9H,1-3,5-6,8,10-11H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.483 g/mol  logS: -1.49333  SlogP: 2.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14262  Sterimol/B1: 3.73671  Sterimol/B2: 4.31782  Sterimol/B3: 5.17655
  Sterimol/B4: 6.336  Sterimol/L: 14.3662 
 
 Surface and Volume Properties
  Accessible surface: 543.726  Positive charged surface: 369.584  Negative charged surface: 174.142  Volume: 308.75
  Hydrophobic surface: 470.851  Hydrophilic surface: 72.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03085839
PUBCHEM-ZINC03956359