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PUBCHEM-ZINC05551884

 MMsINC code: MMs03304922
Type: Ionized
Formula: C12H17N5O3S
SMILES:   [S+](CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(C)C
InChI:   InChI=1/C12H17N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H2,13,14,15)/t6-,8+,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.366 g/mol  logS: -2.09824  SlogP: -0.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117006  Sterimol/B1: 2.247  Sterimol/B2: 3.62181  Sterimol/B3: 5.86167
  Sterimol/B4: 6.03618  Sterimol/L: 14.1277 
 
 Surface and Volume Properties
  Accessible surface: 514.051  Positive charged surface: 370.427  Negative charged surface: 143.624  Volume: 273.25
  Hydrophobic surface: 238.397  Hydrophilic surface: 275.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  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:


MMs03304921
PUBCHEM-ZINC05551884