MMsINC Database Search


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MMsINC code: MMs02717002

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccccc2)c2ccccc2CC)c(OC)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-3-17-9-7-8-12-21(17)26(31(28,29)19-10-5-4-6-11-19)16-23(27)25-20-15-18(24)13-14-22(20)30-2/h4-15H,3,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.561 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.57909	SlogP: 4.74497	Reactive groups: 0

Topological Properties
Globularity: 0.222781	Sterimol/B1: 3.4032	Sterimol/B2: 4.56192	Sterimol/B3: 7.13915
Sterimol/B4: 8.30907	Sterimol/L: 15.3181

Surface and Volume Properties
Accessible surface: 696.819	Positive charged surface: 388.991	Negative charged surface: 307.828	Volume: 413.125
Hydrophobic surface: 604.113	Hydrophilic surface: 92.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.