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CHEMBRIDGE-ZINC00472303

 MMsINC code: MMs00627552
Type: Neutral
Formula: C14H21N5S
SMILES:   S=C(NC1CCCC1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C14H21N5S/c20-14(17-12-4-1-2-5-12)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.423 g/mol  logS: -3.28303  SlogP: 1.4157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905573  Sterimol/B1: 2.64693  Sterimol/B2: 3.16665  Sterimol/B3: 4.58519
  Sterimol/B4: 6.42035  Sterimol/L: 16.1006 
 
 Surface and Volume Properties
  Accessible surface: 534.789  Positive charged surface: 413.525  Negative charged surface: 121.264  Volume: 285.875
  Hydrophobic surface: 444.411  Hydrophilic surface: 90.378
 
 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: no related molecules available.