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PUBCHEM-ZINC06485392

 MMsINC code: MMs03761537
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S(C)c1nc(nc2n(cnc12)C1OC(CC1)CO)N
InChI:   InChI=1/C11H15N5O2S/c1-19-10-8-9(14-11(12)15-10)16(5-13-8)7-3-2-6(4-17)18-7/h5-7,17H,2-4H2,1H3,(H2,12,14,15)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.34 g/mol  logS: -3.39444  SlogP: 0.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485643  Sterimol/B1: 2.9938  Sterimol/B2: 3.10039  Sterimol/B3: 3.54582
  Sterimol/B4: 6.17416  Sterimol/L: 15.5186 
 
 Surface and Volume Properties
  Accessible surface: 500.959  Positive charged surface: 361.683  Negative charged surface: 139.276  Volume: 247
  Hydrophobic surface: 272.019  Hydrophilic surface: 228.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.