MMsINC Database Search


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MMsINC code: MMs00747372

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S₂

SMILES:

Clc1ccc(cc1)CSCC(=O)NCCSCc1occc1

InChI:

InChI=1/C16H18ClNO2S2/c17-14-5-3-13(4-6-14)10-22-12-16(19)18-7-9-21-11-15-2-1-8-20-15/h1-6,8H,7,9-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9002 kcal/mol

Physical Properties
Molecular Weight: 355.91 g/mol	logS: -5.76853	SlogP: 4.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0266912	Sterimol/B1: 2.97972	Sterimol/B2: 3.15546	Sterimol/B3: 4.12562
Sterimol/B4: 4.1731	Sterimol/L: 23.335

Surface and Volume Properties
Accessible surface: 652.793	Positive charged surface: 347.565	Negative charged surface: 305.227	Volume: 325.625
Hydrophobic surface: 520.562	Hydrophilic surface: 132.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.