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NCID-ZINC01635800

 MMsINC code: MMs02279467
Type: Ionized
Formula: C21H20NO3S-
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)/p-1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=91.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -7.01622  SlogP: 3.05562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932613  Sterimol/B1: 3.69966  Sterimol/B2: 4.0893  Sterimol/B3: 5.13865
  Sterimol/B4: 7.33374  Sterimol/L: 14.8747 
 
 Surface and Volume Properties
  Accessible surface: 621.79  Positive charged surface: 323.566  Negative charged surface: 276.123  Volume: 355.125
  Hydrophobic surface: 475.323  Hydrophilic surface: 146.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02279466
NCID-ZINC01635800