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MAYBRIDGE-ZINC00085378

 MMsINC code: MMs02129546
Type: Neutral
Formula: C9H17N5S
SMILES:   S(C)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.336 g/mol  logS: -3.85137  SlogP: 1.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513938  Sterimol/B1: 2.14747  Sterimol/B2: 3.17947  Sterimol/B3: 3.42762
  Sterimol/B4: 7.81585  Sterimol/L: 14.2589 
 
 Surface and Volume Properties
  Accessible surface: 475.817  Positive charged surface: 327.72  Negative charged surface: 148.097  Volume: 225
  Hydrophobic surface: 274.585  Hydrophilic surface: 201.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.