MMsINC Database Search


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MMsINC code: MMs00404115

Type: Neutral
Formula: C₁₇H₁₈N₄O₃S₂

SMILES:

S(CC(=O)NCc1ccc(S(=O)(=O)N)cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C17H18N4O3S2/c1-11-2-7-14-15(8-11)21-17(20-14)25-10-16(22)19-9-12-3-5-13(6-4-12)26(18,23)24/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9579 kcal/mol

Physical Properties
Molecular Weight: 390.488 g/mol	logS: -6.06872	SlogP: 2.19362	Reactive groups: 0

Topological Properties
Globularity: 0.0228961	Sterimol/B1: 2.16532	Sterimol/B2: 3.61666	Sterimol/B3: 3.61894
Sterimol/B4: 8.03333	Sterimol/L: 20.9969

Surface and Volume Properties
Accessible surface: 664.371	Positive charged surface: 374.989	Negative charged surface: 289.382	Volume: 340.75
Hydrophobic surface: 391.147	Hydrophilic surface: 273.224

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00404116
ASINEX-ZINC04912697