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MMsINC code: MMs03801647

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃S

SMILES:

Clc1ccc(cc1)\C=C\N(CCNS(=O)(=O)c1c2c(ccc1)cncc2)C=O

InChI:

InChI=1/C20H18ClN3O3S/c21-18-6-4-16(5-7-18)9-12-24(15-25)13-11-23-28(26,27)20-3-1-2-17-14-22-10-8-19(17)20/h1-10,12,14-15,23H,11,13H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.818 kcal/mol

Physical Properties
Molecular Weight: 415.901 g/mol	logS: -4.58022	SlogP: 3.2958	Reactive groups: 0

Topological Properties
Globularity: 0.110475	Sterimol/B1: 2.23669	Sterimol/B2: 2.41517	Sterimol/B3: 6.36424
Sterimol/B4: 7.46018	Sterimol/L: 18.6911

Surface and Volume Properties
Accessible surface: 657.362	Positive charged surface: 336.022	Negative charged surface: 313.073	Volume: 367.125
Hydrophobic surface: 510.46	Hydrophilic surface: 146.902

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.