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PUBCHEM-ZINC06580410

 MMsINC code: MMs03807040
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CC1)CO)N
InChI:   InChI=1/C17H19N5O2S/c18-17-20-15-14(16(21-17)25-9-11-4-2-1-3-5-11)19-10-22(15)13-7-6-12(8-23)24-13/h1-5,10,12-13,23H,6-9H2,(H2,18,20,21)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=44.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -5.16234  SlogP: 2.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440371  Sterimol/B1: 2.54269  Sterimol/B2: 3.59701  Sterimol/B3: 3.79791
  Sterimol/B4: 7.32331  Sterimol/L: 19.1094 
 
 Surface and Volume Properties
  Accessible surface: 628.245  Positive charged surface: 432.203  Negative charged surface: 196.041  Volume: 327.25
  Hydrophobic surface: 406.887  Hydrophilic surface: 221.358
 
 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.