MMsINC Database Search


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

MMsINC code: MMs01053272

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₂S

SMILES:

Clc1cc(NC(=O)C(Sc2[nH]c3cccnc3n2)CC)ccc1OC

InChI:

InChI=1/C17H17ClN4O2S/c1-3-14(25-17-21-12-5-4-8-19-15(12)22-17)16(23)20-10-6-7-13(24-2)11(18)9-10/h4-9,14H,3H2,1-2H3,(H,20,23)(H,19,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7318 kcal/mol

Physical Properties
Molecular Weight: 376.868 g/mol	logS: -6.71672	SlogP: 4.1293	Reactive groups: 0

Topological Properties
Globularity: 0.130029	Sterimol/B1: 2.56193	Sterimol/B2: 3.87016	Sterimol/B3: 4.57081
Sterimol/B4: 11.2384	Sterimol/L: 14.6266

Surface and Volume Properties
Accessible surface: 629.702	Positive charged surface: 385.659	Negative charged surface: 244.043	Volume: 330.625
Hydrophobic surface: 483.686	Hydrophilic surface: 146.016

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.