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MMsINC code: MMs01392597

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1NC(=O)c1sccc1)C(=O)NCCN(C)C

InChI:

InChI=1/C16H18ClN3O2S/c1-20(2)8-7-18-15(21)11-5-6-12(17)13(10-11)19-16(22)14-4-3-9-23-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.393 kcal/mol

Physical Properties
Molecular Weight: 351.858 g/mol	logS: -3.93985	SlogP: 2.9452	Reactive groups: 0

Topological Properties
Globularity: 0.0172444	Sterimol/B1: 2.30092	Sterimol/B2: 2.8229	Sterimol/B3: 4.01794
Sterimol/B4: 7.67906	Sterimol/L: 19.755

Surface and Volume Properties
Accessible surface: 614.942	Positive charged surface: 353.133	Negative charged surface: 261.809	Volume: 320.875
Hydrophobic surface: 534.399	Hydrophilic surface: 80.543

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

MMs01392598
ENAMINE-ZINC03355856