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NCID-ZINC01612190

 MMsINC code: MMs02262622
Type: Neutral
Formula: C15H21N3O4S2
SMILES:   S(C)c1nc(SC)nc2n(cc(c12)C)C1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C15H21N3O4S2/c1-6-5-18(14-11(21)10(20)9(19)7(2)22-14)12-8(6)13(23-3)17-15(16-12)24-4/h5,7,9-11,14,19-21H,1-4H3/t7-,9+,10+,11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=97.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.482 g/mol  logS: -4.71678  SlogP: 1.27902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103275  Sterimol/B1: 2.13032  Sterimol/B2: 3.05005  Sterimol/B3: 4.55621
  Sterimol/B4: 8.67598  Sterimol/L: 13.8722 
 
 Surface and Volume Properties
  Accessible surface: 562.838  Positive charged surface: 344.294  Negative charged surface: 214.269  Volume: 324.25
  Hydrophobic surface: 319.424  Hydrophilic surface: 243.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.