MMsINC Database Search


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MMsINC code: MMs01732894

Type: Neutral
Formula: C₈H₇NOS

SMILES:

s1c2cc(O)ccc2nc1C

InChI:

InChI=1/C8H7NOS/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.005 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.70033	SlogP: 2.31032	Reactive groups: 0

Topological Properties
Globularity: 0.0164265	Sterimol/B1: 2.07374	Sterimol/B2: 2.5	Sterimol/B3: 3.80338
Sterimol/B4: 4.09753	Sterimol/L: 11.3118

Surface and Volume Properties
Accessible surface: 343.311	Positive charged surface: 186.113	Negative charged surface: 157.198	Volume: 149.75
Hydrophobic surface: 269.017	Hydrophilic surface: 74.294

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.