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PUBCHEM-ZINC05581388

 MMsINC code: MMs03313473
Type: Neutral
Formula: C12H15N5O3S
SMILES:   S1CC2(OC(n3c4ncnc(N)c4nc3)C(O)C2O)CC1
InChI:   InChI=1/C12H15N5O3S/c13-9-6-10(15-4-14-9)17(5-16-6)11-7(18)8(19)12(20-11)1-2-21-3-12/h4-5,7-8,11,18-19H,1-3H2,(H2,13,14,15)/t7-,8-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9799 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: 0.103612  Sterimol/B1: 2.49825  Sterimol/B2: 3.82634  Sterimol/B3: 5.04779
  Sterimol/B4: 5.64235  Sterimol/L: 14.8897 
 
 Surface and Volume Properties
  Accessible surface: 491.086  Positive charged surface: 359.615  Negative charged surface: 131.472  Volume: 260.375
  Hydrophobic surface: 208.822  Hydrophilic surface: 282.264
 
 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


MMs03313474
PUBCHEM-ZINC05581388