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COMGENEX-ZINC06690439

 MMsINC code: MMs01185819
Type: Neutral
Formula: C19H21N3O3S
SMILES:   s1cccc1C(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(O)=O
InChI:   InChI=1/C19H21N3O3S/c1-3-12(2)22-15-7-6-13(19(24)25)11-14(15)21-17(22)8-9-20-18(23)16-5-4-10-26-16/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,23)(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.13817  SlogP: 3.83497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626081  Sterimol/B1: 2.11433  Sterimol/B2: 2.75025  Sterimol/B3: 4.95688
  Sterimol/B4: 9.13229  Sterimol/L: 19.5405 
 
 Surface and Volume Properties
  Accessible surface: 637.106  Positive charged surface: 349.919  Negative charged surface: 287.186  Volume: 348.5
  Hydrophobic surface: 428.019  Hydrophilic surface: 209.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01185820
COMGENEX-ZINC06690439