MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00557953

Type: Neutral
Formula: C₁₇H₁₆ClN₃OS

SMILES:

Clc1ccc(cc1)C1(O)N(CC=C)/C(/SC1)=N\c1cccnc1

InChI:

InChI=1/C17H16ClN3OS/c1-2-10-21-16(20-15-4-3-9-19-11-15)23-12-17(21,22)13-5-7-14(18)8-6-13/h2-9,11,22H,1,10,12H2/b20-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0506 kcal/mol

Physical Properties
Molecular Weight: 345.854 g/mol	logS: -4.36613	SlogP: 4.1141	Reactive groups: 0

Topological Properties
Globularity: 0.125728	Sterimol/B1: 2.34284	Sterimol/B2: 2.68314	Sterimol/B3: 5.66129
Sterimol/B4: 7.24975	Sterimol/L: 15.987

Surface and Volume Properties
Accessible surface: 542.884	Positive charged surface: 305.583	Negative charged surface: 237.301	Volume: 311
Hydrophobic surface: 421.744	Hydrophilic surface: 121.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.