MMsINC Database Search


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MMsINC code: MMs01994652

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cc(cc3)C)c2N2CCC3(OCCO3)CC2)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-2-7-20-19(14-16)22(26-10-8-23(9-11-26)29-12-13-30-23)21(15-25-20)31(27,28)18-5-3-17(24)4-6-18/h2-7,14-15H,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.575 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.11605	SlogP: 4.37272	Reactive groups: 0

Topological Properties
Globularity: 0.203513	Sterimol/B1: 3.79268	Sterimol/B2: 5.09063	Sterimol/B3: 5.74298
Sterimol/B4: 8.6607	Sterimol/L: 13.5651

Surface and Volume Properties
Accessible surface: 629.057	Positive charged surface: 364.702	Negative charged surface: 261.164	Volume: 400
Hydrophobic surface: 539.23	Hydrophilic surface: 89.827

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: 0

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Ions/Tautomers related molecules: no related molecules available.