MMsINC Database Search


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MMsINC code: MMs00889570

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C21H23ClN2O2S/c1-15(25)23-19-14-16(21(26)24-12-4-2-3-5-13-24)6-11-20(19)27-18-9-7-17(22)8-10-18/h6-11,14H,2-5,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.287 kcal/mol

Physical Properties
Molecular Weight: 402.946 g/mol	logS: -6.16994	SlogP: 5.4658	Reactive groups: 0

Topological Properties
Globularity: 0.113756	Sterimol/B1: 2.08598	Sterimol/B2: 3.38245	Sterimol/B3: 4.68589
Sterimol/B4: 12.3763	Sterimol/L: 15.4451

Surface and Volume Properties
Accessible surface: 660.723	Positive charged surface: 380.502	Negative charged surface: 280.221	Volume: 374.25
Hydrophobic surface: 561.401	Hydrophilic surface: 99.322

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.