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OTAVA-ZINC04341270

 MMsINC code: MMs02583613
Type: Neutral
Formula: C20H17NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(c2ccc(cc2)C(O)=O)C1=S
InChI:   InChI=1/C20H17NO3S2/c1-12(2)14-5-3-13(4-6-14)11-17-18(22)21(20(25)26-17)16-9-7-15(8-10-16)19(23)24/h3-12H,1-2H3,(H,23,24)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -7.53557  SlogP: 4.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787486  Sterimol/B1: 2.57052  Sterimol/B2: 3.60576  Sterimol/B3: 4.85602
  Sterimol/B4: 8.15465  Sterimol/L: 15.2715 
 
 Surface and Volume Properties
  Accessible surface: 631.172  Positive charged surface: 323.33  Negative charged surface: 307.842  Volume: 349.875
  Hydrophobic surface: 367.515  Hydrophilic surface: 263.657
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02583614
OTAVA-ZINC04341270