MMsINC Database Search


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MMsINC code: MMs03032025

Type: Neutral
Formula: C₁₂H₁₆ClNO₄S

SMILES:

ClCC(=O)N(Cc1ccc(S(=O)(=O)C)cc1)CCO

InChI:

InChI=1/C12H16ClNO4S/c1-19(17,18)11-4-2-10(3-5-11)9-14(6-7-15)12(16)8-13/h2-5,15H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9015 kcal/mol

Physical Properties
Molecular Weight: 305.782 g/mol	logS: -2.12845	SlogP: 0.9162	Reactive groups: 1

Topological Properties
Globularity: 0.0692795	Sterimol/B1: 2.66199	Sterimol/B2: 3.85413	Sterimol/B3: 4.04439
Sterimol/B4: 6.27299	Sterimol/L: 15.0435

Surface and Volume Properties
Accessible surface: 507.215	Positive charged surface: 269.022	Negative charged surface: 238.193	Volume: 262.875
Hydrophobic surface: 293.865	Hydrophilic surface: 213.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.