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MMsINC code: MMs03940033

Type: Neutral
Formula: C₂₅H₂₀ClNOS

SMILES:

Clc1ccc(cc1)COc1c2nc(ccc2ccc1)\C=C\c1ccc(SC)cc1

InChI:

InChI=1/C25H20ClNOS/c1-29-23-15-8-18(9-16-23)7-13-22-14-10-20-3-2-4-24(25(20)27-22)28-17-19-5-11-21(26)12-6-19/h2-16H,17H2,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.378 kcal/mol

Physical Properties
Molecular Weight: 417.96 g/mol	logS: -7.94759	SlogP: 7.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0298203	Sterimol/B1: 3.61477	Sterimol/B2: 3.62212	Sterimol/B3: 7.57618
Sterimol/B4: 8.0751	Sterimol/L: 17.8793

Surface and Volume Properties
Accessible surface: 724.919	Positive charged surface: 345.804	Negative charged surface: 373.427	Volume: 402.875
Hydrophobic surface: 655.907	Hydrophilic surface: 69.012

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.