MMsINC Database Search


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MMsINC code: MMs01027303

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCC(CC2)C)cc(OC)cc3)cc1

InChI:

InChI=1/C22H23ClN2O2S/c1-14-9-11-25(12-10-14)22(26)20-21(28-17-6-3-15(23)4-7-17)18-8-5-16(27-2)13-19(18)24-20/h3-8,13-14,24H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1496 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -6.76714	SlogP: 5.8532	Reactive groups: 0

Topological Properties
Globularity: 0.10082	Sterimol/B1: 3.44985	Sterimol/B2: 4.05505	Sterimol/B3: 4.47723
Sterimol/B4: 10.0146	Sterimol/L: 16.0107

Surface and Volume Properties
Accessible surface: 679.254	Positive charged surface: 413.336	Negative charged surface: 263.955	Volume: 386.625
Hydrophobic surface: 602.621	Hydrophilic surface: 76.633

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.