MMsINC Database Search


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MMsINC code: MMs02835126

Type: Neutral
Formula: C₂₄H₂₀ClNO₄S

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OCC)\C=C(\S(=O)(=O)c1ccccc1)/C#N

InChI:

InChI=1/C24H20ClNO4S/c1-2-29-24-15-18(11-12-23(24)30-17-19-7-6-8-20(25)13-19)14-22(16-26)31(27,28)21-9-4-3-5-10-21/h3-15H,2,17H2,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.217 kcal/mol

Physical Properties
Molecular Weight: 453.946 g/mol	logS: -7.17237	SlogP: 5.92248	Reactive groups: 0

Topological Properties
Globularity: 0.0719544	Sterimol/B1: 2.41803	Sterimol/B2: 4.71497	Sterimol/B3: 5.02305
Sterimol/B4: 9.3134	Sterimol/L: 19.9725

Surface and Volume Properties
Accessible surface: 753.243	Positive charged surface: 369.212	Negative charged surface: 384.031	Volume: 412.375
Hydrophobic surface: 612.275	Hydrophilic surface: 140.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.