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NCID-ZINC01680986

 MMsINC code: MMs02314987
Type: Neutral
Formula: C12H19N5S
SMILES:   S(CCC)c1nc(nc2n(cnc12)CC(C)C)N
InChI:   InChI=1/C12H19N5S/c1-4-5-18-11-9-10(15-12(13)16-11)17(7-14-9)6-8(2)3/h7-8H,4-6H2,1-3H3,(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.97705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.385 g/mol  logS: -4.28096  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406037  Sterimol/B1: 3.20491  Sterimol/B2: 3.38833  Sterimol/B3: 4.15567
  Sterimol/B4: 5.1808  Sterimol/L: 16.5776 
 
 Surface and Volume Properties
  Accessible surface: 521.603  Positive charged surface: 386.25  Negative charged surface: 135.353  Volume: 261.25
  Hydrophobic surface: 303.763  Hydrophilic surface: 217.84
 
 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.