MMsINC Database Search


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MMsINC code: MMs03178952

Type: Neutral
Formula: C₉H₁₂ClNO₄S

SMILES:

Clc1cc(S(=O)(=O)NCCO)c(OC)cc1

InChI:

InChI=1/C9H12ClNO4S/c1-15-8-3-2-7(10)6-9(8)16(13,14)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9688 kcal/mol

Physical Properties
Molecular Weight: 265.717 g/mol	logS: -1.80499	SlogP: 0.6192	Reactive groups: 0

Topological Properties
Globularity: 0.157197	Sterimol/B1: 2.00992	Sterimol/B2: 3.80789	Sterimol/B3: 4.03909
Sterimol/B4: 7.49341	Sterimol/L: 12.1667

Surface and Volume Properties
Accessible surface: 439.938	Positive charged surface: 242.517	Negative charged surface: 197.421	Volume: 214.625
Hydrophobic surface: 307.049	Hydrophilic surface: 132.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.