MMsINC Database Search


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MMsINC code: MMs00001845

Type: Neutral
Formula: C₉H₇NO₂S

SMILES:

s1c2c(cc1C(O)=O)cc(N)cc2

InChI:

InChI=1/C9H7NO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7617 kcal/mol

Physical Properties
Molecular Weight: 193.226 g/mol	logS: -2.72851	SlogP: 2.1817	Reactive groups: 0

Topological Properties
Globularity: 1.0343e-07	Sterimol/B1: 2.18392	Sterimol/B2: 2.18608	Sterimol/B3: 3.23627
Sterimol/B4: 4.67332	Sterimol/L: 12.6704

Surface and Volume Properties
Accessible surface: 367.01	Positive charged surface: 186.551	Negative charged surface: 174.924	Volume: 168
Hydrophobic surface: 204.801	Hydrophilic surface: 162.209

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00001846
ACDBLOCKS-ZINC03884519