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PUBCHEM-ZINC03801415

 MMsINC code: MMs03076698
Type: Neutral
Formula: C13H18N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(NCC=C)c2nc1)N
InChI:   InChI=1/C13H18N6O2S/c1-2-3-15-11-10-12(18-13(14)17-11)19(6-16-10)9-4-7(21)8(5-20)22-9/h2,6-9,20-21H,1,3-5H2,(H3,14,15,17,18)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.393 g/mol  logS: -3.11066  SlogP: 0.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480216  Sterimol/B1: 3.5381  Sterimol/B2: 4.06649  Sterimol/B3: 4.7347
  Sterimol/B4: 5.40939  Sterimol/L: 16.481 
 
 Surface and Volume Properties
  Accessible surface: 549.743  Positive charged surface: 412.595  Negative charged surface: 137.148  Volume: 289.625
  Hydrophobic surface: 261.373  Hydrophilic surface: 288.37
 
 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.