MMsINC Database Search


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MMsINC code: MMs00912867

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)CN1c2cc(ccc2SCC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C20H21ClN2O2S/c1-3-13(2)22-20(25)15-7-8-18-17(10-15)23(19(24)12-26-18)11-14-5-4-6-16(21)9-14/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8655 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -6.15573	SlogP: 4.7736	Reactive groups: 0

Topological Properties
Globularity: 0.077875	Sterimol/B1: 3.17912	Sterimol/B2: 4.475	Sterimol/B3: 4.68923
Sterimol/B4: 7.32685	Sterimol/L: 15.9699

Surface and Volume Properties
Accessible surface: 628.167	Positive charged surface: 337.341	Negative charged surface: 290.826	Volume: 357.125
Hydrophobic surface: 478.985	Hydrophilic surface: 149.182

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

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Ions/Tautomers related molecules: no related molecules available.