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IBS-ZINC02357957

 MMsINC code: MMs01842370
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c2c(c3-c4nc(nn4C=Nc13)-c1ccccc1C(O)=O)C(CCC2)C
InChI:   InChI=1/C19H16N4O2S/c1-10-5-4-8-13-14(10)15-17-21-16(22-23(17)9-20-18(15)26-13)11-6-2-3-7-12(11)19(24)25/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,24,25)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -7.34387  SlogP: 4.33307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853411  Sterimol/B1: 2.92102  Sterimol/B2: 3.29477  Sterimol/B3: 4.54361
  Sterimol/B4: 7.10934  Sterimol/L: 15.1269 
 
 Surface and Volume Properties
  Accessible surface: 575.144  Positive charged surface: 359.707  Negative charged surface: 215.437  Volume: 322.375
  Hydrophobic surface: 419.466  Hydrophilic surface: 155.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01842371
IBS-ZINC02357957