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MMsINC code: MMs01590161

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂S

SMILES:

Clc1ncc(S(=O)(=O)Nc2cc(ccc2)\C=C\c2ncccc2)cc1

InChI:

InChI=1/C18H14ClN3O2S/c19-18-10-9-17(13-21-18)25(23,24)22-16-6-3-4-14(12-16)7-8-15-5-1-2-11-20-15/h1-13,22H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7553 kcal/mol

Physical Properties
Molecular Weight: 371.848 g/mol	logS: -3.97619	SlogP: 4.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0983253	Sterimol/B1: 4.1787	Sterimol/B2: 4.61655	Sterimol/B3: 5.38256
Sterimol/B4: 5.58736	Sterimol/L: 15.9627

Surface and Volume Properties
Accessible surface: 610.944	Positive charged surface: 291.82	Negative charged surface: 319.124	Volume: 324.625
Hydrophobic surface: 494.248	Hydrophilic surface: 116.696

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

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Ions/Tautomers related molecules: no related molecules available.