MMsINC Database Search


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MMsINC code: MMs03719316

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1cccc(NC2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)c1C

InChI:

InChI=1/C22H23ClN2O2S/c1-16-21(23)7-4-8-22(16)24-19-11-13-25(14-12-19)28(26,27)20-10-9-17-5-2-3-6-18(17)15-20/h2-10,15,19,24H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2951 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -6.21426	SlogP: 5.06682	Reactive groups: 0

Topological Properties
Globularity: 0.0672157	Sterimol/B1: 3.01014	Sterimol/B2: 4.08178	Sterimol/B3: 4.82727
Sterimol/B4: 6.47688	Sterimol/L: 20.3363

Surface and Volume Properties
Accessible surface: 657.744	Positive charged surface: 346.085	Negative charged surface: 300.748	Volume: 381.875
Hydrophobic surface: 598.299	Hydrophilic surface: 59.445

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

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Ions/Tautomers related molecules: no related molecules available.