MMsINC Database Search


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MMsINC code: MMs01002287

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2sccc2)ccc1

InChI:

InChI=1/C21H17ClN2O2S/c1-24-19(17-10-5-11-27-17)18(15-8-2-3-9-16(15)21(24)26)20(25)23-14-7-4-6-13(22)12-14/h2-12,18-19H,1H3,(H,23,25)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.78874	SlogP: 5.0462	Reactive groups: 0

Topological Properties
Globularity: 0.253609	Sterimol/B1: 2.1752	Sterimol/B2: 2.63304	Sterimol/B3: 7.47774
Sterimol/B4: 7.77744	Sterimol/L: 14.5584

Surface and Volume Properties
Accessible surface: 592.174	Positive charged surface: 313.19	Negative charged surface: 278.984	Volume: 352.75
Hydrophobic surface: 541.385	Hydrophilic surface: 50.789

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

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.