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PUBCHEM-ZINC06584529

 MMsINC code: MMs03809387
Type: Ionized
Formula: C16H19NO3S
SMILES:   S(CC1[NH2+]C(CO)C([O-])C1O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H18NO3S/c18-8-13-15(19)16(20)14(17-13)9-21-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-18,20H,8-9H2/q-1/p+1/t13-,14+,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.63945  SlogP: 0.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594528  Sterimol/B1: 2.90789  Sterimol/B2: 4.31568  Sterimol/B3: 4.57876
  Sterimol/B4: 4.57912  Sterimol/L: 16.455 
 
 Surface and Volume Properties
  Accessible surface: 544.898  Positive charged surface: 329.257  Negative charged surface: 205.039  Volume: 288.5
  Hydrophobic surface: 385.795  Hydrophilic surface: 159.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03809386
PUBCHEM-ZINC06584529