MMsINC Database Search


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MMsINC code: MMs02986124

Type: Neutral
Formula: C₂₃H₁₆ClNO₂S

SMILES:

Clc1ccc(cc1)-c1cc2c(nc1Sc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C23H16ClNO2S/c1-27-23(26)18-7-3-5-9-21(18)28-22-19(15-10-12-17(24)13-11-15)14-16-6-2-4-8-20(16)25-22/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.404 kcal/mol

Physical Properties
Molecular Weight: 405.905 g/mol	logS: -8.67234	SlogP: 6.493	Reactive groups: 0

Topological Properties
Globularity: 0.318369	Sterimol/B1: 2.21253	Sterimol/B2: 3.64934	Sterimol/B3: 8.87241
Sterimol/B4: 9.00021	Sterimol/L: 15.2332

Surface and Volume Properties
Accessible surface: 636.968	Positive charged surface: 341.703	Negative charged surface: 286.589	Volume: 371.5
Hydrophobic surface: 596.356	Hydrophilic surface: 40.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.