MMsINC Database Search


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MMsINC code: MMs02950565

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1c2c(cccc2S(=O)(=O)NCCOc2ccccc2)ccc1

InChI:

InChI=1/C18H16ClNO3S/c19-16-10-4-6-14-7-5-11-17(18(14)16)24(21,22)20-12-13-23-15-8-2-1-3-9-15/h1-11,20H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.729 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.67975	SlogP: 3.8505	Reactive groups: 0

Topological Properties
Globularity: 0.0388632	Sterimol/B1: 3.28134	Sterimol/B2: 3.82845	Sterimol/B3: 4.19322
Sterimol/B4: 5.19703	Sterimol/L: 18.4847

Surface and Volume Properties
Accessible surface: 576.035	Positive charged surface: 293.322	Negative charged surface: 272.583	Volume: 314.75
Hydrophobic surface: 509.673	Hydrophilic surface: 66.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.