MMsINC Database Search


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MMsINC code: MMs00279513

Type: Ionized
Formula: C₁₅H₁₀NO₃S-

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)[O-])cccc2

InChI:

InChI=1/C15H11NO3S/c17-14(18)9-16-8-11(10-4-1-2-5-12(10)16)15(19)13-6-3-7-20-13/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2486 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.70456	SlogP: 1.9501	Reactive groups: 0

Topological Properties
Globularity: 0.0718864	Sterimol/B1: 2.51473	Sterimol/B2: 3.46639	Sterimol/B3: 3.82314
Sterimol/B4: 7.88345	Sterimol/L: 13.7925

Surface and Volume Properties
Accessible surface: 481.454	Positive charged surface: 198.705	Negative charged surface: 277.279	Volume: 252.625
Hydrophobic surface: 359.811	Hydrophilic surface: 121.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00279512
ASINEX-ZINC02859337