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MMsINC code: MMs03088311

Type: Neutral
Formula: C₂₅H₁₈ClNOS

SMILES:

Clc1ccc(cc1)\C=C\c1nc2c(cc(Oc3ccccc3)cc2)c2SCCc12

InChI:

InChI=1/C25H18ClNOS/c26-18-9-6-17(7-10-18)8-12-23-21-14-15-29-25(21)22-16-20(11-13-24(22)27-23)28-19-4-2-1-3-5-19/h1-13,16H,14-15H2/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.045 kcal/mol

Physical Properties
Molecular Weight: 415.944 g/mol	logS: -8.09589	SlogP: 7.49907	Reactive groups: 0

Topological Properties
Globularity: 0.0426327	Sterimol/B1: 2.661	Sterimol/B2: 4.01908	Sterimol/B3: 5.15257
Sterimol/B4: 7.2414	Sterimol/L: 21.6558

Surface and Volume Properties
Accessible surface: 693.023	Positive charged surface: 343.204	Negative charged surface: 345.336	Volume: 387.75
Hydrophobic surface: 633.603	Hydrophilic surface: 59.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.