MMsINC Database Search


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MMsINC code: MMs02214685

Type: Neutral
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)=30.9869 kcal/mol

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

Topological Properties
Globularity: 0.0213029	Sterimol/B1: 2.48053	Sterimol/B2: 2.71976	Sterimol/B3: 3.13585
Sterimol/B4: 4.75419	Sterimol/L: 14.1466

Surface and Volume Properties
Accessible surface: 432.809	Positive charged surface: 234.037	Negative charged surface: 198.771	Volume: 208.75
Hydrophobic surface: 271.778	Hydrophilic surface: 161.031

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

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Ions/Tautomers related molecules

MMs02214686
NCID-ZINC00390593