MMsINC Database Search


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MMsINC code: MMs01270807

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ncc(cc1)C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1

InChI:

InChI=1/C20H18ClN3O3S/c21-19-8-6-17(14-22-19)20(25)23-9-11-24(12-10-23)28(26,27)18-7-5-15-3-1-2-4-16(15)13-18/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.685 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.94705	SlogP: 3.0349	Reactive groups: 0

Topological Properties
Globularity: 0.0984984	Sterimol/B1: 3.24888	Sterimol/B2: 4.39357	Sterimol/B3: 5.7432
Sterimol/B4: 6.0885	Sterimol/L: 18.2444

Surface and Volume Properties
Accessible surface: 630.799	Positive charged surface: 325.842	Negative charged surface: 296.17	Volume: 360.875
Hydrophobic surface: 521.85	Hydrophilic surface: 108.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.