MMsINC Database Search


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MMsINC code: MMs00911039

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N(CCCC)C)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-4-5-12-23(3)20(25)15-6-11-19(18(13-15)22-14(2)24)26-17-9-7-16(21)8-10-17/h6-11,13H,4-5,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3471 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -6.25822	SlogP: 5.3217	Reactive groups: 0

Topological Properties
Globularity: 0.058608	Sterimol/B1: 3.09617	Sterimol/B2: 4.24742	Sterimol/B3: 6.40303
Sterimol/B4: 7.89195	Sterimol/L: 18.0613

Surface and Volume Properties
Accessible surface: 680.375	Positive charged surface: 399.098	Negative charged surface: 281.278	Volume: 369.625
Hydrophobic surface: 555.907	Hydrophilic surface: 124.468

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.