MMsINC Database Search


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MMsINC code: MMs00240312

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(N(C(=O)c2sc(cc2)C)CC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-14-7-12-18(26-14)20(25)23(17-10-8-15(21)9-11-17)13-19(24)22-16-5-3-2-4-6-16/h7-12,16H,2-6,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.248 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.74694	SlogP: 4.80562	Reactive groups: 0

Topological Properties
Globularity: 0.090042	Sterimol/B1: 2.53876	Sterimol/B2: 2.82444	Sterimol/B3: 4.09189
Sterimol/B4: 11.2006	Sterimol/L: 15.452

Surface and Volume Properties
Accessible surface: 626.132	Positive charged surface: 358.875	Negative charged surface: 267.257	Volume: 360.125
Hydrophobic surface: 569.994	Hydrophilic surface: 56.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.