MMsINC Database Search


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MMsINC code: MMs00852142

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1ccccc1NC(=O)CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C13H13ClN2O3S2/c1-16(21(18,19)13-7-4-8-20-13)9-12(17)15-11-6-3-2-5-10(11)14/h2-8H,9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9519 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -3.99417	SlogP: 2.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0805661	Sterimol/B1: 2.45355	Sterimol/B2: 2.45844	Sterimol/B3: 5.24165
Sterimol/B4: 6.20526	Sterimol/L: 16.9829

Surface and Volume Properties
Accessible surface: 543.7	Positive charged surface: 252.532	Negative charged surface: 291.168	Volume: 284.625
Hydrophobic surface: 459.417	Hydrophilic surface: 84.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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.