MMsINC Database Search


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MMsINC code: MMs02777071

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccccc1NC(=O)c1scc(S(=O)(=O)N2CCCCC2)c1

InChI:

InChI=1/C16H17ClN2O3S2/c17-13-6-2-3-7-14(13)18-16(20)15-10-12(11-23-15)24(21,22)19-8-4-1-5-9-19/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7101 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.56354	SlogP: 3.8284	Reactive groups: 0

Topological Properties
Globularity: 0.0349389	Sterimol/B1: 2.56288	Sterimol/B2: 3.10941	Sterimol/B3: 4.50136
Sterimol/B4: 6.60195	Sterimol/L: 17.8678

Surface and Volume Properties
Accessible surface: 589.861	Positive charged surface: 293.472	Negative charged surface: 296.389	Volume: 326
Hydrophobic surface: 503.015	Hydrophilic surface: 86.846

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.