MMsINC Database Search


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MMsINC code: MMs02759593

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

s1c2c(nc1-c1ccc(NS(=O)(=O)c3ncn(c3)C)cc1)cccc2

InChI:

InChI=1/C17H14N4O2S2/c1-21-10-16(18-11-21)25(22,23)20-13-8-6-12(7-9-13)17-19-14-4-2-3-5-15(14)24-17/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2821 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -5.22698	SlogP: 3.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0948277	Sterimol/B1: 2.08136	Sterimol/B2: 3.79435	Sterimol/B3: 4.11914
Sterimol/B4: 8.08625	Sterimol/L: 16.7896

Surface and Volume Properties
Accessible surface: 606.356	Positive charged surface: 353.152	Negative charged surface: 253.204	Volume: 319.5
Hydrophobic surface: 472.008	Hydrophilic surface: 134.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.