MMsINC Database Search


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MMsINC code: MMs01058270

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1CS(=O)(=O)c1c2c(n(c1)CC(=O)NC)cccc2

InChI:

InChI=1/C18H17ClN2O3S/c1-20-18(22)11-21-10-17(14-7-3-5-9-16(14)21)25(23,24)12-13-6-2-4-8-15(13)19/h2-10H,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2154 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -4.38424	SlogP: 3.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0607446	Sterimol/B1: 2.29843	Sterimol/B2: 2.31399	Sterimol/B3: 4.99595
Sterimol/B4: 8.39448	Sterimol/L: 17.2566

Surface and Volume Properties
Accessible surface: 595.482	Positive charged surface: 332.812	Negative charged surface: 258.912	Volume: 331.625
Hydrophobic surface: 486.384	Hydrophilic surface: 109.098

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.