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MMsINC code: MMs02856139

Type: Ionized
Formula: C₂₁H₂₄NO₄S+

SMILES:

S(c1oc2c(c(C[NH+](C)C)c(O)cc2)c1C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO4S/c1-5-25-20(24)19-18-15(12-22(3)4)16(23)10-11-17(18)26-21(19)27-14-8-6-13(2)7-9-14/h6-11,23H,5,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.217 kcal/mol

Physical Properties
Molecular Weight: 386.492 g/mol	logS: -6.6547	SlogP: 3.68562	Reactive groups: 0

Topological Properties
Globularity: 0.0703437	Sterimol/B1: 2.36901	Sterimol/B2: 2.42457	Sterimol/B3: 4.92967
Sterimol/B4: 10.4767	Sterimol/L: 17.1037

Surface and Volume Properties
Accessible surface: 649.004	Positive charged surface: 456.862	Negative charged surface: 189.095	Volume: 373.5
Hydrophobic surface: 537.936	Hydrophilic surface: 111.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02856138
PUBCHEM-ZINC02020813