MMsINC Database Search


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MMsINC code: MMs01560153

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(NC(=S)NCC)c(cc2)C)cc1

InChI:

InChI=1/C16H18ClN3O2S2/c1-3-18-16(23)19-15-10-14(9-4-11(15)2)24(21,22)20-13-7-5-12(17)6-8-13/h4-10,20H,3H2,1-2H3,(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3405 kcal/mol

Physical Properties
Molecular Weight: 383.924 g/mol	logS: -5.52864	SlogP: 3.75552	Reactive groups: 0

Topological Properties
Globularity: 0.169908	Sterimol/B1: 4.1363	Sterimol/B2: 4.82308	Sterimol/B3: 5.67974
Sterimol/B4: 7.35307	Sterimol/L: 13.4262

Surface and Volume Properties
Accessible surface: 572.925	Positive charged surface: 317.676	Negative charged surface: 255.249	Volume: 332
Hydrophobic surface: 422.961	Hydrophilic surface: 149.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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.