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PUBCHEM-ZINC05010708

 MMsINC code: MMs03189045
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3cc2)C(O)C1O)CCCC
InChI:   InChI=1/C15H22N4O3S/c1-2-3-6-23-7-10-11(20)12(21)15(22-10)19-5-4-9-13(16)17-8-18-14(9)19/h4-5,8,10-12,15,20-21H,2-3,6-7H2,1H3,(H2,16,17,18)/t10-,11-,12+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -3.54406  SlogP: 1.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456916  Sterimol/B1: 3.05802  Sterimol/B2: 3.20926  Sterimol/B3: 3.9498
  Sterimol/B4: 7.705  Sterimol/L: 18.604 
 
 Surface and Volume Properties
  Accessible surface: 611.68  Positive charged surface: 448.339  Negative charged surface: 158.39  Volume: 314
  Hydrophobic surface: 326.953  Hydrophilic surface: 284.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.