MMsINC Database Search


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MMsINC code: MMs01363424

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C25H23ClN2O4S/c26-20-12-14-21(15-13-20)33(31,32)27(18-19-8-2-1-3-9-19)16-6-7-17-28-24(29)22-10-4-5-11-23(22)25(28)30/h1-5,8-15H,6-7,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7473 kcal/mol

Physical Properties
Molecular Weight: 482.988 g/mol	logS: -6.54836	SlogP: 4.8737	Reactive groups: 0

Topological Properties
Globularity: 0.059408	Sterimol/B1: 2.43192	Sterimol/B2: 3.5537	Sterimol/B3: 4.06016
Sterimol/B4: 12.5451	Sterimol/L: 18.9554

Surface and Volume Properties
Accessible surface: 743.004	Positive charged surface: 370.679	Negative charged surface: 372.325	Volume: 429.125
Hydrophobic surface: 617.018	Hydrophilic surface: 125.986

Pharmacophoric Properties
Hydrogen bond donors: 0	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.