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OTAVA-ZINC05550439

 MMsINC code: MMs02600185
Type: Neutral
Formula: C21H15ClN2O3S
SMILES:   Clc1ccc(cc1)-c1c2c(sc1C)N=CN(Cc1cc(ccc1)C(O)=O)C2=O
InChI:   InChI=1/C21H15ClN2O3S/c1-12-17(14-5-7-16(22)8-6-14)18-19(28-12)23-11-24(20(18)25)10-13-3-2-4-15(9-13)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.881 g/mol  logS: -7.15811  SlogP: 5.65732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961136  Sterimol/B1: 2.52144  Sterimol/B2: 3.72222  Sterimol/B3: 5.61437
  Sterimol/B4: 8.35888  Sterimol/L: 16.1639 
 
 Surface and Volume Properties
  Accessible surface: 625.005  Positive charged surface: 309.94  Negative charged surface: 315.065  Volume: 360
  Hydrophobic surface: 466.176  Hydrophilic surface: 158.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02600186
OTAVA-ZINC05550439