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MMsINC code: MMs01676992

Type: Neutral
Formula: C₁₉H₂₃ClN₄O₂S

SMILES:

Clc1sc(cc1)CN1CCN(CC1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C19H23ClN4O2S/c20-17-7-6-16(27-17)13-23-8-10-24(11-9-23)14-18(25)22-19(26)21-12-15-4-2-1-3-5-15/h1-7H,8-14H2,(H2,21,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1838 kcal/mol

Physical Properties
Molecular Weight: 406.938 g/mol	logS: -4.32428	SlogP: 3.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0327049	Sterimol/B1: 3.21756	Sterimol/B2: 4.18155	Sterimol/B3: 5.32741
Sterimol/B4: 5.39776	Sterimol/L: 21.8699

Surface and Volume Properties
Accessible surface: 698.133	Positive charged surface: 417.605	Negative charged surface: 280.528	Volume: 372.875
Hydrophobic surface: 589.278	Hydrophilic surface: 108.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01676993
ENAMINE-ZINC06581682