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CHEMDIV-ZINC04950804

 MMsINC code: MMs00972289
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c-2c(cc1C(=O)NCC1N(CCC1)CC)C(=O)Nc1c-2cc(cc1)C
InChI:   InChI=1/C20H23N3O2S/c1-3-23-8-4-5-13(23)11-21-20(25)17-10-15-18(26-17)14-9-12(2)6-7-16(14)22-19(15)24/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,21,25)(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.30875  SlogP: 3.50332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352726  Sterimol/B1: 2.47835  Sterimol/B2: 5.17554  Sterimol/B3: 5.26647
  Sterimol/B4: 5.96362  Sterimol/L: 18.6274 
 
 Surface and Volume Properties
  Accessible surface: 645.844  Positive charged surface: 402.718  Negative charged surface: 243.126  Volume: 351.625
  Hydrophobic surface: 509.575  Hydrophilic surface: 136.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00972290
CHEMDIV-ZINC04950804