MMsINC Database Search


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

MMsINC code: MMs00666413

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S=C1NC(=O)/C(=C/c2c3c(n(c2)CC(=O)N)cccc3)/C(=O)N1CC

InChI:

InChI=1/C17H16N4O3S/c1-2-21-16(24)12(15(23)19-17(21)25)7-10-8-20(9-14(18)22)13-6-4-3-5-11(10)13/h3-8H,2,9H2,1H3,(H2,18,22)(H,19,23,25)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4508 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -4.74807	SlogP: 1.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0588676	Sterimol/B1: 3.63703	Sterimol/B2: 3.84844	Sterimol/B3: 5.41181
Sterimol/B4: 5.57892	Sterimol/L: 15.8069

Surface and Volume Properties
Accessible surface: 580.502	Positive charged surface: 334.295	Negative charged surface: 240.24	Volume: 317.625
Hydrophobic surface: 307.221	Hydrophilic surface: 273.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.