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ACROSORGANICS-ZINC00388056

MMsINC code: MMs00006811

Type: Neutral
Formula: C₇H₉NO₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C

InChI:

InChI=1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.397478 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.22 g/mol	logS: -2.08541	SlogP: 0.64242	Reactive groups: 0

Topological Properties
Globularity: 0.0795649	Sterimol/B1: 2.83406	Sterimol/B2: 3.17187	Sterimol/B3: 3.61722
Sterimol/B4: 3.61835	Sterimol/L: 10.922

Surface and Volume Properties
Accessible surface: 345.853	Positive charged surface: 178.098	Negative charged surface: 167.755	Volume: 151.375
Hydrophobic surface: 214.927	Hydrophilic surface: 130.926

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

MMs00006812
ACROSORGANICS-ZINC00388056