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MMsINC code: MMs03523721

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S(Cc1ccc(cc1)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO3S/c1-13-7-9-15(10-8-13)12-23-18(22)19-16(17(20)21)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0508 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -5.13843	SlogP: 2.56539	Reactive groups: 0

Topological Properties
Globularity: 0.0645758	Sterimol/B1: 3.08104	Sterimol/B2: 4.04268	Sterimol/B3: 5.58339
Sterimol/B4: 5.79827	Sterimol/L: 15.9759

Surface and Volume Properties
Accessible surface: 593.241	Positive charged surface: 320.596	Negative charged surface: 272.645	Volume: 317.625
Hydrophobic surface: 445.465	Hydrophilic surface: 147.776

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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Parent related molecule:

MMs03523720
PUBCHEM-ZINC06070878