MMsINC Database Search


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MMsINC code: MMs02711701

Type: Neutral
Formula: C₂₅H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(SCc2cccnc2)=O)c1C

InChI:

InChI=1/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.322 kcal/mol

Physical Properties
Molecular Weight: 464.973 g/mol	logS: -6.74604	SlogP: 5.96409	Reactive groups: 1

Topological Properties
Globularity: 0.0492942	Sterimol/B1: 3.00001	Sterimol/B2: 4.01026	Sterimol/B3: 4.26884
Sterimol/B4: 10.8135	Sterimol/L: 21.1293

Surface and Volume Properties
Accessible surface: 755.25	Positive charged surface: 424.008	Negative charged surface: 328.483	Volume: 425.75
Hydrophobic surface: 647.227	Hydrophilic surface: 108.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.