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PUBCHEM-ZINC05138266

 MMsINC code: MMs03210258
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)=85.3217 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: 0.0427899  Sterimol/B1: 2.86174  Sterimol/B2: 3.59282  Sterimol/B3: 4.09281
  Sterimol/B4: 6.72907  Sterimol/L: 17.3431 
 
 Surface and Volume Properties
  Accessible surface: 594.954  Positive charged surface: 451.398  Negative charged surface: 143.556  Volume: 306.75
  Hydrophobic surface: 292.954  Hydrophilic surface: 302
 
 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


MMs03210259
PUBCHEM-ZINC05138266