MMsINC Database Search


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MMsINC code: MMs00905337

Type: Ionized
Formula: C₁₅H₁₂NO₂S-

SMILES:

s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C15H13NO2S/c1-10-2-4-11(5-3-10)9-16-12-6-7-19-14(12)8-13(16)15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.115 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.81593	SlogP: 2.68942	Reactive groups: 0

Topological Properties
Globularity: 0.124567	Sterimol/B1: 2.92325	Sterimol/B2: 4.5228	Sterimol/B3: 4.84594
Sterimol/B4: 5.9686	Sterimol/L: 13.1603

Surface and Volume Properties
Accessible surface: 478.996	Positive charged surface: 218.508	Negative charged surface: 260.488	Volume: 251.25
Hydrophobic surface: 390.711	Hydrophilic surface: 88.285

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

MMs00905336
CHEMDIV-ZINC03030928