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NCID-ZINC01678477

 MMsINC code: MMs02313233
Type: Neutral
Formula: C25H23NO3S
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C25H23NO3S/c1-15-18-8-5-6-10-20(18)22(13-30-14-23(25(28)29)26-16(2)27)21-12-11-17-7-3-4-9-19(17)24(15)21/h3-12,23H,13-14H2,1-2H3,(H,26,27)(H,28,29)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=153.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -8.63365  SlogP: 5.54352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13752  Sterimol/B1: 4.06482  Sterimol/B2: 4.79239  Sterimol/B3: 5.24374
  Sterimol/B4: 7.68907  Sterimol/L: 16.1351 
 
 Surface and Volume Properties
  Accessible surface: 686.818  Positive charged surface: 371.994  Negative charged surface: 288.3  Volume: 399.5
  Hydrophobic surface: 535.111  Hydrophilic surface: 151.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02313234
NCID-ZINC01678477