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PUBCHEM-ZINC00006025

 MMsINC code: MMs02626175
Type: Neutral
Formula: C11H19N5O3S
SMILES:   S(=O)(=O)(N(C)C)N1CCN(CC1)c1nc(ncc1)CO
InChI:   InChI=1/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.371 g/mol  logS: 0.065  SlogP: -0.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158123  Sterimol/B1: 2.10394  Sterimol/B2: 4.36662  Sterimol/B3: 4.89002
  Sterimol/B4: 6.18623  Sterimol/L: 13.1252 
 
 Surface and Volume Properties
  Accessible surface: 504.315  Positive charged surface: 401.511  Negative charged surface: 102.804  Volume: 268.25
  Hydrophobic surface: 342.689  Hydrophilic surface: 161.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.