MMsINC Database Search


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MMsINC code: MMs01507101

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₆S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc4OCCOc4cc3)CC2)cc1C

InChI:

InChI=1/C21H23ClN2O6S/c1-15-12-16(2-4-18(15)22)30-14-21(25)23-6-8-24(9-7-23)31(26,27)17-3-5-19-20(13-17)29-11-10-28-19/h2-5,12-13H,6-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.478 kcal/mol

Physical Properties
Molecular Weight: 466.942 g/mol	logS: -4.50294	SlogP: 2.33152	Reactive groups: 0

Topological Properties
Globularity: 0.0720551	Sterimol/B1: 2.78079	Sterimol/B2: 3.20055	Sterimol/B3: 5.61265
Sterimol/B4: 6.59164	Sterimol/L: 21.1012

Surface and Volume Properties
Accessible surface: 718.104	Positive charged surface: 441.51	Negative charged surface: 276.594	Volume: 401.25
Hydrophobic surface: 603.116	Hydrophilic surface: 114.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.