MMsINC Database Search


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MMsINC code: MMs00796007

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1cccc(NC(NC(=O)c2sccc2)C(=O)c2ccc(cc2)C)c1C

InChI:

InChI=1/C21H19ClN2O2S/c1-13-8-10-15(11-9-13)19(25)20(24-21(26)18-7-4-12-27-18)23-17-6-3-5-16(22)14(17)2/h3-12,20,23H,1-2H3,(H,24,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.836 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.27714	SlogP: 5.06924	Reactive groups: 0

Topological Properties
Globularity: 0.116161	Sterimol/B1: 3.84452	Sterimol/B2: 4.07012	Sterimol/B3: 4.79221
Sterimol/B4: 8.58257	Sterimol/L: 17.1056

Surface and Volume Properties
Accessible surface: 648.921	Positive charged surface: 300.035	Negative charged surface: 348.885	Volume: 366.5
Hydrophobic surface: 581.461	Hydrophilic surface: 67.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.