MMsINC Database Search


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MMsINC code: MMs03088722

Type: Neutral
Formula: C₂₁H₂₅ClN₄O₃S

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1

InChI:

InChI=1/C21H25ClN4O3S/c22-18-3-5-19(6-4-18)24-12-14-25(15-13-24)21(27)17-7-10-26(11-8-17)30(28,29)20-2-1-9-23-16-20/h1-6,9,16-17H,7-8,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.918 kcal/mol

Physical Properties
Molecular Weight: 448.975 g/mol	logS: -3.02062	SlogP: 2.4845	Reactive groups: 0

Topological Properties
Globularity: 0.115367	Sterimol/B1: 3.59389	Sterimol/B2: 3.62142	Sterimol/B3: 5.78049
Sterimol/B4: 6.68454	Sterimol/L: 18.7098

Surface and Volume Properties
Accessible surface: 672.918	Positive charged surface: 412.913	Negative charged surface: 260.005	Volume: 398.25
Hydrophobic surface: 562.041	Hydrophilic surface: 110.877

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: 1

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Ions/Tautomers related molecules: no related molecules available.