MMsINC Database Search


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MMsINC code: MMs01580869

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)C1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C20H23ClN2O3S/c1-15-5-7-19(8-6-15)27(25,26)23-11-9-17(10-12-23)20(24)22-14-16-3-2-4-18(21)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5731 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.75598	SlogP: 3.63192	Reactive groups: 0

Topological Properties
Globularity: 0.101375	Sterimol/B1: 2.24156	Sterimol/B2: 3.39576	Sterimol/B3: 5.18029
Sterimol/B4: 8.76579	Sterimol/L: 18.1188

Surface and Volume Properties
Accessible surface: 663.794	Positive charged surface: 366.251	Negative charged surface: 297.543	Volume: 368.625
Hydrophobic surface: 565.15	Hydrophilic surface: 98.644

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.