MMsINC Database Search


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MMsINC code: MMs00962409

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c(cc1)C

InChI:

InChI=1/C18H20ClN3O3S/c1-13-4-5-15(19)11-17(13)21-18(23)14-6-9-22(10-7-14)26(24,25)16-3-2-8-20-12-16/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2766 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -3.24035	SlogP: 3.08282	Reactive groups: 0

Topological Properties
Globularity: 0.17064	Sterimol/B1: 2.0613	Sterimol/B2: 4.83124	Sterimol/B3: 5.52314
Sterimol/B4: 7.83101	Sterimol/L: 15.2083

Surface and Volume Properties
Accessible surface: 610.093	Positive charged surface: 347.97	Negative charged surface: 262.123	Volume: 344.25
Hydrophobic surface: 510.795	Hydrophilic surface: 99.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.