MMsINC Database Search


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MMsINC code: MMs02522521

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

s1cc(cc1C)C(=O)Nc1ncccc1

InChI:

InChI=1/C11H10N2OS/c1-8-6-9(7-15-8)11(14)13-10-4-2-3-5-12-10/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5021 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -2.37513	SlogP: 2.70382	Reactive groups: 0

Topological Properties
Globularity: 0.00521937	Sterimol/B1: 2.22377	Sterimol/B2: 2.52111	Sterimol/B3: 3.60013
Sterimol/B4: 4.55596	Sterimol/L: 14.6326

Surface and Volume Properties
Accessible surface: 425.728	Positive charged surface: 229.834	Negative charged surface: 195.894	Volume: 203.25
Hydrophobic surface: 368.552	Hydrophilic surface: 57.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.