MMsINC Database Search


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MMsINC code: MMs02874820

Type: Ionized
Formula: C₁₆H₁₀NO₃S-

SMILES:

S=C=Nc1cc(ccc1)-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H11NO3S/c18-15(16(19)20)8-11-3-1-4-12(7-11)13-5-2-6-14(9-13)17-10-21/h1-7,9H,8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5259 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.61752	SlogP: 1.94937	Reactive groups: 1

Topological Properties
Globularity: 0.0641012	Sterimol/B1: 2.38456	Sterimol/B2: 2.48852	Sterimol/B3: 4.78296
Sterimol/B4: 6.76439	Sterimol/L: 17.9588

Surface and Volume Properties
Accessible surface: 533.404	Positive charged surface: 230.179	Negative charged surface: 298.813	Volume: 270.25
Hydrophobic surface: 286.653	Hydrophilic surface: 246.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02874819
PUBCHEM-ZINC02135445