MMsINC Database Search


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MMsINC code: MMs02278972

Type: Neutral
Formula: C₁₉H₂₆ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)N(C(=S)N1CCN(CC1)C)C1CCCCC1

InChI:

InChI=1/C19H26ClN3OS/c1-21-11-13-22(14-12-21)19(25)23(17-5-3-2-4-6-17)18(24)15-7-9-16(20)10-8-15/h7-10,17H,2-6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=401.551 kcal/mol

Physical Properties
Molecular Weight: 379.956 g/mol	logS: -5.27162	SlogP: 3.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0966733	Sterimol/B1: 3.64407	Sterimol/B2: 4.26629	Sterimol/B3: 5.36532
Sterimol/B4: 5.39661	Sterimol/L: 17.0828

Surface and Volume Properties
Accessible surface: 586.716	Positive charged surface: 356.874	Negative charged surface: 229.842	Volume: 351.875
Hydrophobic surface: 507.601	Hydrophilic surface: 79.115

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02278973
NCID-ZINC01635177