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PUBCHEM-ZINC05929356

 MMsINC code: MMs03448349
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S(C)c1nc(N)c2ncn(c2n1)C1OC(CC1)CO
InChI:   InChI=1/C11H15N5O2S/c1-19-11-14-9(12)8-10(15-11)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)=37.633 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: 0.0487845  Sterimol/B1: 2.85861  Sterimol/B2: 3.0744  Sterimol/B3: 3.60965
  Sterimol/B4: 6.38966  Sterimol/L: 15.4419 
 
 Surface and Volume Properties
  Accessible surface: 498.852  Positive charged surface: 353.972  Negative charged surface: 144.879  Volume: 245.5
  Hydrophobic surface: 271.572  Hydrophilic surface: 227.28
 
 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.