MMsINC Database Search


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MMsINC code: MMs02349773

Type: Neutral
Formula: C₉H₉NO₂S

SMILES:

S(C(=O)NC(=O)c1ccccc1)C

InChI:

InChI=1/C9H9NO2S/c1-13-9(12)10-8(11)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2692 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.96616	SlogP: 1.8994	Reactive groups: 0

Topological Properties
Globularity: 0.00633287	Sterimol/B1: 2.37456	Sterimol/B2: 2.37554	Sterimol/B3: 3.76317
Sterimol/B4: 3.97055	Sterimol/L: 13.9852

Surface and Volume Properties
Accessible surface: 389.886	Positive charged surface: 192.528	Negative charged surface: 197.358	Volume: 178.375
Hydrophobic surface: 268.977	Hydrophilic surface: 120.909

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.