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CHEMDIV-ZINC02457442

 MMsINC code: MMs00876384
Type: Neutral
Formula: C22H31N3O3S
SMILES:   s1cccc1CN(C(=O)C1NC(=O)CC1)C1(CCCCC1)C(=O)NC1CCCC1
InChI:   InChI=1/C22H31N3O3S/c26-19-11-10-18(24-19)20(27)25(15-17-9-6-14-29-17)22(12-4-1-5-13-22)21(28)23-16-7-2-3-8-16/h6,9,14,16,18H,1-5,7-8,10-13,15H2,(H,23,28)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.23642  SlogP: 3.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276243  Sterimol/B1: 2.21587  Sterimol/B2: 3.20417  Sterimol/B3: 7.35514
  Sterimol/B4: 8.65071  Sterimol/L: 14.8241 
 
 Surface and Volume Properties
  Accessible surface: 614.169  Positive charged surface: 400.588  Negative charged surface: 213.581  Volume: 394.125
  Hydrophobic surface: 508.191  Hydrophilic surface: 105.978
 
 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: no related molecules available.