MMsINC Database Search


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

MMsINC code: MMs00178575

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(NC(=O)C(Sc2nnc(n2C)-c2ccncc2)CC)cc1

InChI:

InChI=1/C18H18ClN5OS/c1-3-15(17(25)21-14-6-4-13(19)5-7-14)26-18-23-22-16(24(18)2)12-8-10-20-11-9-12/h4-11,15H,3H2,1-2H3,(H,21,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4945 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.18775	SlogP: 4.3991	Reactive groups: 0

Topological Properties
Globularity: 0.117729	Sterimol/B1: 2.24495	Sterimol/B2: 3.03824	Sterimol/B3: 4.82742
Sterimol/B4: 11.8515	Sterimol/L: 15.1301

Surface and Volume Properties
Accessible surface: 636.893	Positive charged surface: 381.353	Negative charged surface: 255.54	Volume: 350.875
Hydrophobic surface: 521.566	Hydrophilic surface: 115.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.