MMsINC Database Search


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MMsINC code: MMs01072276

Type: Neutral
Formula: C₁₅H₁₆ClNO₂S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H16ClNO2S/c1-12-2-8-15(9-3-12)20(18,19)17-11-10-13-4-6-14(16)7-5-13/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3881 kcal/mol

Physical Properties
Molecular Weight: 309.817 g/mol	logS: -4.26044	SlogP: 3.16939	Reactive groups: 0

Topological Properties
Globularity: 0.0953882	Sterimol/B1: 2.91272	Sterimol/B2: 3.4805	Sterimol/B3: 3.82824
Sterimol/B4: 7.70948	Sterimol/L: 15.3457

Surface and Volume Properties
Accessible surface: 547.759	Positive charged surface: 262.13	Negative charged surface: 285.629	Volume: 282.5
Hydrophobic surface: 465.564	Hydrophilic surface: 82.195

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.