MMsINC Database Search


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MMsINC code: MMs00911031

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H21ClN2O2S/c1-14(24)22-18-13-15(20(25)23-11-3-2-4-12-23)5-10-19(18)26-17-8-6-16(21)7-9-17/h5-10,13H,2-4,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.754 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -5.96817	SlogP: 5.0757	Reactive groups: 0

Topological Properties
Globularity: 0.109689	Sterimol/B1: 2.13537	Sterimol/B2: 2.93285	Sterimol/B3: 4.60315
Sterimol/B4: 12.6151	Sterimol/L: 15.1906

Surface and Volume Properties
Accessible surface: 649.292	Positive charged surface: 374.342	Negative charged surface: 274.95	Volume: 359.875
Hydrophobic surface: 545.316	Hydrophilic surface: 103.976

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.