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PUBCHEM-ZINC03801403

 MMsINC code: MMs03076693
Type: Neutral
Formula: C13H20N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(N(CC)C)c2nc1)N
InChI:   InChI=1/C13H20N6O2S/c1-3-18(2)11-10-12(17-13(14)16-11)19(6-15-10)9-4-7(21)8(5-20)22-9/h6-9,20-21H,3-5H2,1-2H3,(H2,14,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.409 g/mol  logS: -3.07259  SlogP: 0.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600552  Sterimol/B1: 3.65485  Sterimol/B2: 3.9954  Sterimol/B3: 4.52911
  Sterimol/B4: 5.60234  Sterimol/L: 15.1635 
 
 Surface and Volume Properties
  Accessible surface: 533.926  Positive charged surface: 434.281  Negative charged surface: 99.6451  Volume: 294.5
  Hydrophobic surface: 308.062  Hydrophilic surface: 225.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.