MMsINC Database Search


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MMsINC code: MMs00101284

Type: Neutral
Formula: C₁₅H₁₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)CCc2oc3c(n2)cccc3)cc1

InChI:

InChI=1/C15H12ClNO3S/c16-11-5-7-12(8-6-11)21(18,19)10-9-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4626 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -4.55106	SlogP: 3.49757	Reactive groups: 0

Topological Properties
Globularity: 0.0992547	Sterimol/B1: 3.25268	Sterimol/B2: 3.76992	Sterimol/B3: 4.66063
Sterimol/B4: 5.28432	Sterimol/L: 16.6132

Surface and Volume Properties
Accessible surface: 548.469	Positive charged surface: 249.728	Negative charged surface: 298.741	Volume: 275.125
Hydrophobic surface: 446.806	Hydrophilic surface: 101.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.