MMsINC Database Search


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

MMsINC code: MMs01004888

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1[nH]nc(c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N4O3S/c25-20(19-15-18(21-22-19)16-7-3-1-4-8-16)23-11-13-24(14-12-23)28(26,27)17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7426 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -4.2659	SlogP: 2.2234	Reactive groups: 0

Topological Properties
Globularity: 0.0765268	Sterimol/B1: 3.50623	Sterimol/B2: 3.78261	Sterimol/B3: 4.81292
Sterimol/B4: 6.58855	Sterimol/L: 18.7383

Surface and Volume Properties
Accessible surface: 644.785	Positive charged surface: 358.852	Negative charged surface: 285.933	Volume: 358.875
Hydrophobic surface: 507.759	Hydrophilic surface: 137.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.