MMsINC Database Search


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MMsINC code: MMs00239483

Type: Neutral
Formula: C₂₁H₂₆ClN₃OS

SMILES:

Clc1ccc(cc1)-c1n(C2CCCC2)c(SCC(=O)N2CCCCC2)nc1

InChI:

InChI=1/C21H26ClN3OS/c22-17-10-8-16(9-11-17)19-14-23-21(25(19)18-6-2-3-7-18)27-15-20(26)24-12-4-1-5-13-24/h8-11,14,18H,1-7,12-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.465 kcal/mol

Physical Properties
Molecular Weight: 403.978 g/mol	logS: -6.41237	SlogP: 5.5187	Reactive groups: 0

Topological Properties
Globularity: 0.0300685	Sterimol/B1: 2.69928	Sterimol/B2: 3.35661	Sterimol/B3: 3.40647
Sterimol/B4: 8.35447	Sterimol/L: 19.769

Surface and Volume Properties
Accessible surface: 656.822	Positive charged surface: 433.694	Negative charged surface: 223.127	Volume: 381
Hydrophobic surface: 600.508	Hydrophilic surface: 56.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.