MMsINC Database Search


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MMsINC code: MMs02792471

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

S=C=Nc1cc(ccc1)-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c17-15(18)8-11-4-6-12(7-5-11)13-2-1-3-14(9-13)16-10-19/h1-7,9H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5172 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.28617	SlogP: 2.38027	Reactive groups: 1

Topological Properties
Globularity: 0.0447169	Sterimol/B1: 2.42092	Sterimol/B2: 2.95598	Sterimol/B3: 3.51081
Sterimol/B4: 6.30028	Sterimol/L: 16.5327

Surface and Volume Properties
Accessible surface: 499.546	Positive charged surface: 217.947	Negative charged surface: 277.85	Volume: 252.125
Hydrophobic surface: 294.802	Hydrophilic surface: 204.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02792470
PUBCHEM-ZINC01259816