MMsINC Database Search


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MMsINC code: MMs02529429

Type: Neutral
Formula: C₂₁H₂₅ClN₄O₃S

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1

InChI:

InChI=1/C21H25ClN4O3S/c22-19-5-1-2-6-20(19)24-12-14-25(15-13-24)21(27)17-7-10-26(11-8-17)30(28,29)18-4-3-9-23-16-18/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)=130.224 kcal/mol

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

Topological Properties
Globularity: 0.0732322	Sterimol/B1: 2.50441	Sterimol/B2: 3.2582	Sterimol/B3: 6.29587
Sterimol/B4: 6.70592	Sterimol/L: 19.2384

Surface and Volume Properties
Accessible surface: 688.954	Positive charged surface: 435.98	Negative charged surface: 252.974	Volume: 401.875
Hydrophobic surface: 582.583	Hydrophilic surface: 106.371

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.