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PUBCHEM-ZINC05551900

 MMsINC code: MMs03304932
Type: Neutral
Formula: C12H18N5O3S+
SMILES:   [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(C)C
InChI:   InChI=1/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.374 g/mol  logS: -2.02672  SlogP: -0.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722961  Sterimol/B1: 2.15554  Sterimol/B2: 3.64634  Sterimol/B3: 4.56049
  Sterimol/B4: 6.27999  Sterimol/L: 14.7321 
 
 Surface and Volume Properties
  Accessible surface: 524.843  Positive charged surface: 402.253  Negative charged surface: 122.59  Volume: 277.625
  Hydrophobic surface: 217.968  Hydrophilic surface: 306.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03304933
PUBCHEM-ZINC05551900