MMsINC Database Search


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MMsINC code: MMs03257349

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc1

InChI:

InChI=1/C20H19ClN2O2S/c21-18-6-8-19(9-7-18)22-11-13-23(14-12-22)26(24,25)20-10-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.563 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -5.7812	SlogP: 4.0041	Reactive groups: 0

Topological Properties
Globularity: 0.0455861	Sterimol/B1: 2.12731	Sterimol/B2: 3.51493	Sterimol/B3: 4.94372
Sterimol/B4: 5.59542	Sterimol/L: 19.9656

Surface and Volume Properties
Accessible surface: 614.959	Positive charged surface: 309.07	Negative charged surface: 294.817	Volume: 345.875
Hydrophobic surface: 551.343	Hydrophilic surface: 63.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.