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CHEMBRIDGE-ZINC00476997

 MMsINC code: MMs00629647
Type: Neutral
Formula: C11H21N5S
SMILES:   Sc1nc(nc(n1)NC(C)(C)C)N(CC)CC
InChI:   InChI=1/C11H21N5S/c1-6-16(7-2)9-12-8(13-10(17)14-9)15-11(3,4)5/h6-7H2,1-5H3,(H2,12,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.39 g/mol  logS: -4.63332  SlogP: 2.2169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107174  Sterimol/B1: 2.56127  Sterimol/B2: 4.62066  Sterimol/B3: 4.6809
  Sterimol/B4: 6.24506  Sterimol/L: 13.4307 
 
 Surface and Volume Properties
  Accessible surface: 505.938  Positive charged surface: 351.602  Negative charged surface: 154.336  Volume: 258.625
  Hydrophobic surface: 298.328  Hydrophilic surface: 207.61
 
 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.