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PUBCHEM-ZINC04824211

 MMsINC code: MMs03175672
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(Cc1ccccc1)C1C(O)C(OC1n1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C17H19N5O2S/c1-10-13(23)14(25-7-11-5-3-2-4-6-11)17(24-10)22-9-21-12-15(18)19-8-20-16(12)22/h2-6,8-10,13-14,17,23H,7H2,1H3,(H2,18,19,20)/t10-,13+,14-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -4.45475  SlogP: 2.3506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188111  Sterimol/B1: 3.03723  Sterimol/B2: 3.57162  Sterimol/B3: 4.7856
  Sterimol/B4: 8.90683  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 580.249  Positive charged surface: 399.363  Negative charged surface: 180.886  Volume: 322.625
  Hydrophobic surface: 353.994  Hydrophilic surface: 226.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.