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PUBCHEM-ZINC03801389

 MMsINC code: MMs03076688
Type: Neutral
Formula: C13H18N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(NC3CC3)c2nc1)N
InChI:   InChI=1/C13H18N6O2S/c14-13-17-11(16-6-1-2-6)10-12(18-13)19(5-15-10)9-3-7(21)8(4-20)22-9/h5-9,20-21H,1-4H2,(H3,14,16,17,18)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.393 g/mol  logS: -3.16681  SlogP: 0.4356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058384  Sterimol/B1: 2.50512  Sterimol/B2: 3.1582  Sterimol/B3: 4.54651
  Sterimol/B4: 7.65117  Sterimol/L: 15.2181 
 
 Surface and Volume Properties
  Accessible surface: 540.844  Positive charged surface: 413.349  Negative charged surface: 127.495  Volume: 288.875
  Hydrophobic surface: 271.135  Hydrophilic surface: 269.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.