MMsINC Database Search


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MMsINC code: MMs01560155

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCCCC)ccc1

InChI:

InChI=1/C17H20ClN3O2S2/c1-2-3-11-19-17(24)20-13-7-6-8-14(12-13)25(22,23)21-16-10-5-4-9-15(16)18/h4-10,12,21H,2-3,11H2,1H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4204 kcal/mol

Physical Properties
Molecular Weight: 397.951 g/mol	logS: -6.08516	SlogP: 4.2273	Reactive groups: 0

Topological Properties
Globularity: 0.0569679	Sterimol/B1: 4.08564	Sterimol/B2: 4.3233	Sterimol/B3: 4.60763
Sterimol/B4: 6.5371	Sterimol/L: 18.5209

Surface and Volume Properties
Accessible surface: 640.881	Positive charged surface: 341.64	Negative charged surface: 299.241	Volume: 350.75
Hydrophobic surface: 453.751	Hydrophilic surface: 187.13

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.