MMsINC Database Search


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MMsINC code: MMs01035984

Type: Neutral
Formula: C₁₉H₂₀ClNO₃S₂

SMILES:

Clc1cc2S(=O)(=O)Cc3cc(sc3-c2cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H20ClNO3S2/c1-11-5-12(2)9-21(8-11)19(22)16-6-13-10-26(23,24)17-7-14(20)3-4-15(17)18(13)25-16/h3-4,6-7,11-12H,5,8-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3702 kcal/mol

Physical Properties
Molecular Weight: 409.958 g/mol	logS: -5.78194	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.058455	Sterimol/B1: 2.47165	Sterimol/B2: 3.66858	Sterimol/B3: 4.75736
Sterimol/B4: 6.36914	Sterimol/L: 16.6196

Surface and Volume Properties
Accessible surface: 614.263	Positive charged surface: 314.533	Negative charged surface: 299.731	Volume: 349.75
Hydrophobic surface: 476.37	Hydrophilic surface: 137.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.