MMsINC Database Search


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MMsINC code: MMs01999818

Type: Neutral
Formula: C₂₅H₂₂ClN₃O₂S

SMILES:

Clc1ccc(N2CCN(CC2)c2c3c(ncc2S(=O)(=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C25H22ClN3O2S/c26-19-10-12-20(13-11-19)28-14-16-29(17-15-28)25-22-8-4-5-9-23(22)27-18-24(25)32(30,31)21-6-2-1-3-7-21/h1-13,18H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.358 kcal/mol

Physical Properties
Molecular Weight: 463.989 g/mol	logS: -6.47026	SlogP: 5.0476	Reactive groups: 0

Topological Properties
Globularity: 0.164685	Sterimol/B1: 2.27521	Sterimol/B2: 2.48764	Sterimol/B3: 5.97291
Sterimol/B4: 10.4062	Sterimol/L: 17.1917

Surface and Volume Properties
Accessible surface: 662.885	Positive charged surface: 333.648	Negative charged surface: 325.408	Volume: 415.875
Hydrophobic surface: 575.359	Hydrophilic surface: 87.526

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.