MMsINC Database Search


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MMsINC code: MMs01560096

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(NC(=S)NCC)ccc2)cc1

InChI:

InChI=1/C15H16ClN3O2S2/c1-2-17-15(22)18-13-4-3-5-14(10-13)23(20,21)19-12-8-6-11(16)7-9-12/h3-10,19H,2H2,1H3,(H2,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7302 kcal/mol

Physical Properties
Molecular Weight: 369.897 g/mol	logS: -5.36817	SlogP: 3.4471	Reactive groups: 0

Topological Properties
Globularity: 0.107988	Sterimol/B1: 3.24786	Sterimol/B2: 3.93722	Sterimol/B3: 5.26463
Sterimol/B4: 5.93418	Sterimol/L: 17.6971

Surface and Volume Properties
Accessible surface: 587.427	Positive charged surface: 301.879	Negative charged surface: 285.548	Volume: 317.125
Hydrophobic surface: 401.461	Hydrophilic surface: 185.966

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.