MMsINC Database Search


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

MMsINC code: MMs01800550

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1cc(N2C(=O)c3c4CCCCCc4sc3N(CC(=O)N)C2=O)ccc1

InChI:

InChI=1/C19H18ClN3O3S/c20-11-5-4-6-12(9-11)23-17(25)16-13-7-2-1-3-8-14(13)27-18(16)22(19(23)26)10-15(21)24/h4-6,9H,1-3,7-8,10H2,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3125 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -6.13167	SlogP: 3.74244	Reactive groups: 0

Topological Properties
Globularity: 0.0935935	Sterimol/B1: 2.30412	Sterimol/B2: 2.58676	Sterimol/B3: 5.9747
Sterimol/B4: 9.72599	Sterimol/L: 14.9829

Surface and Volume Properties
Accessible surface: 608.82	Positive charged surface: 346.878	Negative charged surface: 261.942	Volume: 346.875
Hydrophobic surface: 456.845	Hydrophilic surface: 151.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.