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ENAMINE-ZINC06650742

 MMsINC code: MMs01691575
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(CC(=O)N1Cc2c(CC1C(O)=O)cccc2)c1nccn1-c1ccc(cc1C)C
InChI:   InChI=1/C23H23N3O3S/c1-15-7-8-19(16(2)11-15)25-10-9-24-23(25)30-14-21(27)26-13-18-6-4-3-5-17(18)12-20(26)22(28)29/h3-11,20H,12-14H2,1-2H3,(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.97869  SlogP: 3.88571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615894  Sterimol/B1: 3.59517  Sterimol/B2: 3.82003  Sterimol/B3: 4.18704
  Sterimol/B4: 8.2563  Sterimol/L: 19.0901 
 
 Surface and Volume Properties
  Accessible surface: 703.843  Positive charged surface: 436.701  Negative charged surface: 267.141  Volume: 394.5
  Hydrophobic surface: 558.477  Hydrophilic surface: 145.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01691576
ENAMINE-ZINC06650742