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PUBCHEM-ZINC01319992

 MMsINC code: MMs02796513
Type: Neutral
Formula: C14H21N5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC(C)C
InChI:   InChI=1/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.42 g/mol  logS: -2.88785  SlogP: 0.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499039  Sterimol/B1: 3.21393  Sterimol/B2: 3.75894  Sterimol/B3: 3.95457
  Sterimol/B4: 6.8005  Sterimol/L: 17.3652 
 
 Surface and Volume Properties
  Accessible surface: 595.674  Positive charged surface: 454.918  Negative charged surface: 140.756  Volume: 307.25
  Hydrophobic surface: 289.048  Hydrophilic surface: 306.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02796514
PUBCHEM-ZINC01319992