MMsINC Database Search


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MMsINC code: MMs01507062

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅S

SMILES:

Clc1ccc(cc1)CC(=O)N1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1

InChI:

InChI=1/C20H21ClN2O5S/c21-16-3-1-15(2-4-16)13-20(24)22-7-9-23(10-8-22)29(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1-6,14H,7-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1334 kcal/mol

Physical Properties
Molecular Weight: 436.916 g/mol	logS: -4.32712	SlogP: 2.18677	Reactive groups: 0

Topological Properties
Globularity: 0.0680702	Sterimol/B1: 4.06992	Sterimol/B2: 4.38141	Sterimol/B3: 4.96164
Sterimol/B4: 5.27261	Sterimol/L: 20.3911

Surface and Volume Properties
Accessible surface: 672.011	Positive charged surface: 408.824	Negative charged surface: 263.187	Volume: 376.125
Hydrophobic surface: 572.44	Hydrophilic surface: 99.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.