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PUBCHEM-ZINC05581379

 MMsINC code: MMs03313467
Type: Neutral
Formula: C12H15N5O3S
SMILES:   S1CC2OC(n3c4ncnc(N)c4nc3)C(O)C2(O)CC1
InChI:   InChI=1/C12H15N5O3S/c13-9-7-10(15-4-14-9)17(5-16-7)11-8(18)12(19)1-2-21-3-6(12)20-11/h4-6,8,11,18-19H,1-3H2,(H2,13,14,15)/t6-,8+,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.35 g/mol  logS: -2.50771  SlogP: -0.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736779  Sterimol/B1: 2.50042  Sterimol/B2: 2.93826  Sterimol/B3: 4.31318
  Sterimol/B4: 6.21886  Sterimol/L: 14.5544 
 
 Surface and Volume Properties
  Accessible surface: 477.633  Positive charged surface: 348.166  Negative charged surface: 129.467  Volume: 257.5
  Hydrophobic surface: 207.775  Hydrophilic surface: 269.858
 
 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


MMs03313468
PUBCHEM-ZINC05581379