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PUBCHEM-ZINC06352500

 MMsINC code: MMs03682065
Type: Neutral
Formula: C22H24N2O4S
SMILES:   SC(Cc1ccccc1)C(=O)NCC(=O)N1C(CCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.96364  SlogP: 2.55607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591081  Sterimol/B1: 3.84363  Sterimol/B2: 3.95969  Sterimol/B3: 5.67349
  Sterimol/B4: 7.09934  Sterimol/L: 18.0031 
 
 Surface and Volume Properties
  Accessible surface: 678.458  Positive charged surface: 391.399  Negative charged surface: 287.059  Volume: 388.375
  Hydrophobic surface: 495.553  Hydrophilic surface: 182.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03682066
PUBCHEM-ZINC06352500