MMsINC Database Search


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MMsINC code: MMs01762143

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)-c2oc3c(n2)cc(cc3)C)cc1

InChI:

InChI=1/C20H15ClN2O3S/c1-13-5-10-19-18(11-13)22-20(26-19)14-3-2-4-16(12-14)23-27(24,25)17-8-6-15(21)7-9-17/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3918 kcal/mol

Physical Properties
Molecular Weight: 398.87 g/mol	logS: -7.5706	SlogP: 5.25742	Reactive groups: 0

Topological Properties
Globularity: 0.100676	Sterimol/B1: 3.96229	Sterimol/B2: 4.78658	Sterimol/B3: 5.60357
Sterimol/B4: 5.77121	Sterimol/L: 16.565

Surface and Volume Properties
Accessible surface: 640.445	Positive charged surface: 303.664	Negative charged surface: 336.781	Volume: 344.375
Hydrophobic surface: 521.44	Hydrophilic surface: 119.005

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

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Ions/Tautomers related molecules: no related molecules available.