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CHEMDIV-ZINC02691828

 MMsINC code: MMs00884525
Type: Neutral
Formula: C22H25N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCc1ccc(OCC)cc1)CS(=O)(=O)C2
InChI:   InChI=1/C22H25N3O4S2/c1-2-29-18-9-3-15(4-10-18)11-12-23-21(26)16-5-7-17(8-6-16)24-22-25-19-13-31(27,28)14-20(19)30-22/h3-10,19-20H,2,11-14H2,1H3,(H,23,26)(H,24,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.591 g/mol  logS: -5.49152  SlogP: 2.73807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225509  Sterimol/B1: 3.11807  Sterimol/B2: 3.66707  Sterimol/B3: 4.03668
  Sterimol/B4: 5.66341  Sterimol/L: 25.3206 
 
 Surface and Volume Properties
  Accessible surface: 761.135  Positive charged surface: 455.146  Negative charged surface: 305.989  Volume: 411.25
  Hydrophobic surface: 545.391  Hydrophilic surface: 215.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.