MMsINC Database Search


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MMsINC code: MMs02058327

Type: Neutral
Formula: C₁₆H₁₆ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)C2CC2)c2occc2)cc1

InChI:

InChI=1/C16H16ClNO4S/c17-12-5-7-13(8-6-12)23(20,21)15(14-2-1-9-22-14)10-18-16(19)11-3-4-11/h1-2,5-9,11,15H,3-4,10H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0531 kcal/mol

Physical Properties
Molecular Weight: 353.826 g/mol	logS: -4.26076	SlogP: 3.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0768742	Sterimol/B1: 2.35177	Sterimol/B2: 3.06845	Sterimol/B3: 4.54038
Sterimol/B4: 7.97453	Sterimol/L: 16.6987

Surface and Volume Properties
Accessible surface: 574.816	Positive charged surface: 280.754	Negative charged surface: 294.063	Volume: 305.875
Hydrophobic surface: 447.362	Hydrophilic surface: 127.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.