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PUBCHEM-ZINC05395346

 MMsINC code: MMs03257396
Type: Neutral
Formula: C11H12N6O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C#N
InChI:   InChI=1/C11H12N6O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.322 g/mol  logS: -2.59043  SlogP: -0.662516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680995  Sterimol/B1: 2.75118  Sterimol/B2: 3.40512  Sterimol/B3: 4.54539
  Sterimol/B4: 6.23366  Sterimol/L: 15.9983 
 
 Surface and Volume Properties
  Accessible surface: 512.973  Positive charged surface: 345.569  Negative charged surface: 167.404  Volume: 256.125
  Hydrophobic surface: 146.928  Hydrophilic surface: 366.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03257397
PUBCHEM-ZINC05395346