MMsINC Database Search


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MMsINC code: MMs00146498

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-14-11-15(2)13-18(12-14)22-20(24)16-7-9-23(10-8-16)27(25,26)19-5-3-17(21)4-6-19/h3-6,11-13,16H,7-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9509 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.28586	SlogP: 3.99624	Reactive groups: 0

Topological Properties
Globularity: 0.045057	Sterimol/B1: 2.18913	Sterimol/B2: 3.15872	Sterimol/B3: 4.60256
Sterimol/B4: 6.81086	Sterimol/L: 20.6343

Surface and Volume Properties
Accessible surface: 666.856	Positive charged surface: 368.951	Negative charged surface: 297.905	Volume: 369.875
Hydrophobic surface: 579.334	Hydrophilic surface: 87.522

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.