MMsINC Database Search


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MMsINC code: MMs01027163

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

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

InChI:

InChI=1/C22H23ClN2OS/c1-14-9-11-25(12-10-14)22(26)20-21(27-17-6-4-16(23)5-7-17)18-8-3-15(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)=64.9038 kcal/mol

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -7.19068	SlogP: 6.15302	Reactive groups: 0

Topological Properties
Globularity: 0.148558	Sterimol/B1: 2.45335	Sterimol/B2: 3.50581	Sterimol/B3: 4.56598
Sterimol/B4: 11.0757	Sterimol/L: 16.058

Surface and Volume Properties
Accessible surface: 651.849	Positive charged surface: 380.506	Negative charged surface: 269.274	Volume: 379.375
Hydrophobic surface: 583.402	Hydrophilic surface: 68.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.