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PUBCHEM-ZINC05395348

 MMsINC code: MMs03257401
Type: Ionized
Formula: C11H11N6O3S-
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C#N
InChI:   InChI=1/C11H11N6O3S/c12-2-21-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18H,1H2,(H2,13,14,15)/q-1/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.314 g/mol  logS: -2.66195  SlogP: -0.224316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116214  Sterimol/B1: 2.32103  Sterimol/B2: 3.94362  Sterimol/B3: 5.30689
  Sterimol/B4: 5.51862  Sterimol/L: 15.9743 
 
 Surface and Volume Properties
  Accessible surface: 505.254  Positive charged surface: 306.248  Negative charged surface: 199.005  Volume: 252
  Hydrophobic surface: 153.639  Hydrophilic surface: 351.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03257400
PUBCHEM-ZINC05395348