MMsINC Database Search


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MMsINC code: MMs02557406

Type: Neutral
Formula: C₂₁H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2c3c(ccc2OCC)cccc3)\C#N)cc1

InChI:

InChI=1/C21H16ClNO3S/c1-2-26-21-12-7-15-5-3-4-6-19(15)20(21)13-18(14-23)27(24,25)17-10-8-16(22)9-11-17/h3-13H,2H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0018 kcal/mol

Physical Properties
Molecular Weight: 397.882 g/mol	logS: -7.23197	SlogP: 5.23028	Reactive groups: 0

Topological Properties
Globularity: 0.102069	Sterimol/B1: 2.32234	Sterimol/B2: 4.27089	Sterimol/B3: 4.43478
Sterimol/B4: 11.0613	Sterimol/L: 15.1414

Surface and Volume Properties
Accessible surface: 621.643	Positive charged surface: 275.153	Negative charged surface: 335.422	Volume: 355.75
Hydrophobic surface: 509.833	Hydrophilic surface: 111.81

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: 1

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Ions/Tautomers related molecules: no related molecules available.