MMsINC Database Search


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MMsINC code: MMs02214686

Type: Tautomer
Formula: C₁₁H₁₀N₂O₂S

SMILES:

S\1CC(=O)N/C/1=C/C(=O)Nc1ccccc1

InChI:

InChI=1/C11H10N2O2S/c14-9(6-11-13-10(15)7-16-11)12-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14)(H,13,15)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3681 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -3.52759	SlogP: 1.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0200303	Sterimol/B1: 2.68636	Sterimol/B2: 2.8324	Sterimol/B3: 3.19051
Sterimol/B4: 4.49521	Sterimol/L: 14.8426

Surface and Volume Properties
Accessible surface: 432.287	Positive charged surface: 244.624	Negative charged surface: 187.662	Volume: 205.875
Hydrophobic surface: 272.591	Hydrophilic surface: 159.696

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

MMs02214685
NCID-ZINC00390593