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PUBCHEM-ZINC05550530

 MMsINC code: MMs03304472
Type: Neutral
Formula: C12H17N5O2S
SMILES:   S(CC1CC(n2c3ncnc(N)c3nc2)C(O)C1O)C
InChI:   InChI=1/C12H17N5O2S/c1-20-3-6-2-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -2.41183  SlogP: 0.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841063  Sterimol/B1: 2.27222  Sterimol/B2: 3.43633  Sterimol/B3: 3.60679
  Sterimol/B4: 5.85534  Sterimol/L: 16.5353 
 
 Surface and Volume Properties
  Accessible surface: 518.27  Positive charged surface: 374.059  Negative charged surface: 144.211  Volume: 262.25
  Hydrophobic surface: 248.313  Hydrophilic surface: 269.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.