MMsINC Database Search


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MMsINC code: MMs00703603

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₂S₂

SMILES:

Clc1cccc(Cl)c1CSCC(=O)NCCSCc1occc1

InChI:

InChI=1/C16H17Cl2NO2S2/c17-14-4-1-5-15(18)13(14)10-23-11-16(20)19-6-8-22-9-12-3-2-7-21-12/h1-5,7H,6,8-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2797 kcal/mol

Physical Properties
Molecular Weight: 390.355 g/mol	logS: -6.50282	SlogP: 5.402	Reactive groups: 0

Topological Properties
Globularity: 0.0263415	Sterimol/B1: 2.097	Sterimol/B2: 4.2083	Sterimol/B3: 4.68376
Sterimol/B4: 4.8051	Sterimol/L: 22.2017

Surface and Volume Properties
Accessible surface: 661.673	Positive charged surface: 326.28	Negative charged surface: 335.393	Volume: 341
Hydrophobic surface: 534.618	Hydrophilic surface: 127.055

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.