MMsINC Database Search


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MMsINC code: MMs03453358

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1cc2c([nH]c(C(=O)NCc3ccncc3)c2S(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H16ClN3O2S/c22-15-6-7-18-17(12-15)20(28(27)16-4-2-1-3-5-16)19(25-18)21(26)24-13-14-8-10-23-11-9-14/h1-12,25H,13H2,(H,24,26)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3878 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -5.33191	SlogP: 4.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0866732	Sterimol/B1: 2.29176	Sterimol/B2: 2.93283	Sterimol/B3: 5.22646
Sterimol/B4: 10.1692	Sterimol/L: 16.3722

Surface and Volume Properties
Accessible surface: 648.109	Positive charged surface: 354.966	Negative charged surface: 289.134	Volume: 363.625
Hydrophobic surface: 538.472	Hydrophilic surface: 109.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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.