MMsINC Database Search


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MMsINC code: MMs01761914

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)-c2oc3c(n2)cccc3)cc1

InChI:

InChI=1/C19H13ClN2O3S/c20-14-8-10-16(11-9-14)26(23,24)22-15-5-3-4-13(12-15)19-21-17-6-1-2-7-18(17)25-19/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8235 kcal/mol

Physical Properties
Molecular Weight: 384.843 g/mol	logS: -7.09668	SlogP: 4.949	Reactive groups: 0

Topological Properties
Globularity: 0.127024	Sterimol/B1: 4.20005	Sterimol/B2: 4.73919	Sterimol/B3: 5.26637
Sterimol/B4: 5.98372	Sterimol/L: 15.3436

Surface and Volume Properties
Accessible surface: 611.976	Positive charged surface: 278.66	Negative charged surface: 333.316	Volume: 327.125
Hydrophobic surface: 492.192	Hydrophilic surface: 119.784

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.