MMsINC Database Search


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MMsINC code: MMs02721549

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)N2CCc3c(C2)cccc3)c(cc1)C

InChI:

InChI=1/C24H23ClN2O3S/c1-18-11-12-21(25)15-23(18)27(31(29,30)22-9-3-2-4-10-22)17-24(28)26-14-13-19-7-5-6-8-20(19)16-26/h2-12,15H,13-14,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.423 kcal/mol

Physical Properties
Molecular Weight: 454.978 g/mol	logS: -6.03541	SlogP: 4.69499	Reactive groups: 0

Topological Properties
Globularity: 0.110846	Sterimol/B1: 2.39913	Sterimol/B2: 5.82282	Sterimol/B3: 6.19815
Sterimol/B4: 7.69828	Sterimol/L: 16.3519

Surface and Volume Properties
Accessible surface: 685.89	Positive charged surface: 360.717	Negative charged surface: 325.173	Volume: 412.25
Hydrophobic surface: 621.178	Hydrophilic surface: 64.712

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: 0

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Ions/Tautomers related molecules: no related molecules available.