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PUBCHEM-ZINC03801410

 MMsINC code: MMs03076696
Type: Neutral
Formula: C13H20N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(NCCC)c2nc1)N
InChI:   InChI=1/C13H20N6O2S/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/h6-9,20-21H,2-5H2,1H3,(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)=33.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.409 g/mol  logS: -3.14341  SlogP: 0.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043885  Sterimol/B1: 3.61483  Sterimol/B2: 4.09699  Sterimol/B3: 4.28937
  Sterimol/B4: 5.84897  Sterimol/L: 16.578 
 
 Surface and Volume Properties
  Accessible surface: 557.316  Positive charged surface: 446.269  Negative charged surface: 111.047  Volume: 294.25
  Hydrophobic surface: 302.454  Hydrophilic surface: 254.862
 
 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.