MMsINC Database Search


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MMsINC code: MMs01106739

Type: Neutral
Formula: C₂₁H₂₃ClN₄O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C21H23ClN4O2S/c1-2-19(27)26-13-11-25(12-14-26)16-9-7-15(8-10-16)23-21(29)24-20(28)17-5-3-4-6-18(17)22/h3-10H,2,11-14H2,1H3,(H2,23,24,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.476 kcal/mol

Physical Properties
Molecular Weight: 430.96 g/mol	logS: -5.90461	SlogP: 3.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0218252	Sterimol/B1: 2.50773	Sterimol/B2: 3.78703	Sterimol/B3: 4.85073
Sterimol/B4: 5.85725	Sterimol/L: 22.9415

Surface and Volume Properties
Accessible surface: 700.246	Positive charged surface: 420.72	Negative charged surface: 279.526	Volume: 391.375
Hydrophobic surface: 534.671	Hydrophilic surface: 165.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.