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NCID-ZINC05618585

 MMsINC code: MMs02480941
Type: Neutral
Formula: C13H21N3O4S
SMILES:   S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C13H21N3O4S/c1-13(2,3)21-10-9(18)7(6-17)20-11(10)16-5-4-8(14)15-12(16)19/h4-5,7,9-11,17-18H,6H2,1-3H3,(H2,14,15,19)/t7-,9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.394 g/mol  logS: -2.24846  SlogP: 0.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192149  Sterimol/B1: 3.17676  Sterimol/B2: 3.97471  Sterimol/B3: 4.65751
  Sterimol/B4: 7.93493  Sterimol/L: 12.4518 
 
 Surface and Volume Properties
  Accessible surface: 519.472  Positive charged surface: 351.417  Negative charged surface: 168.055  Volume: 281.625
  Hydrophobic surface: 246.103  Hydrophilic surface: 273.369
 
 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.