MMsINC Database Search


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MMsINC code: MMs01506780

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1

InChI:

InChI=1/C22H21ClN2O3S/c23-20-8-5-17(6-9-20)15-22(26)24-11-13-25(14-12-24)29(27,28)21-10-7-18-3-1-2-4-19(18)16-21/h1-10,16H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9641 kcal/mol

Physical Properties
Molecular Weight: 428.94 g/mol	logS: -5.9554	SlogP: 3.56877	Reactive groups: 0

Topological Properties
Globularity: 0.0761937	Sterimol/B1: 2.56328	Sterimol/B2: 3.77704	Sterimol/B3: 4.23026
Sterimol/B4: 7.48293	Sterimol/L: 20.2703

Surface and Volume Properties
Accessible surface: 684.133	Positive charged surface: 353.916	Negative charged surface: 319.145	Volume: 382.625
Hydrophobic surface: 606.054	Hydrophilic surface: 78.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.