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NCID-ZINC01635800

 MMsINC code: MMs02279466
Type: Neutral
Formula: C21H21NO3S
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)C)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C21H21NO3S/c1-13-15-7-3-5-9-17(15)19(18-10-6-4-8-16(13)18)11-26-12-20(21(24)25)22-14(2)23/h3-10,20H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=103.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.75577  SlogP: 4.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117584  Sterimol/B1: 3.76829  Sterimol/B2: 4.58147  Sterimol/B3: 5.46958
  Sterimol/B4: 6.74992  Sterimol/L: 15.4146 
 
 Surface and Volume Properties
  Accessible surface: 628.14  Positive charged surface: 346.424  Negative charged surface: 261.845  Volume: 349.5
  Hydrophobic surface: 476.873  Hydrophilic surface: 151.267
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02279467
NCID-ZINC01635800