MMsINC Database Search


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MMsINC code: MMs03012901

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(nc1NC(=O)CCS(=O)(=O)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C17H15N3O3S2/c21-16(9-11-25(22,23)13-6-2-1-3-7-13)20-17-19-15(12-24-17)14-8-4-5-10-18-14/h1-8,10,12H,9,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.708 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -3.98113	SlogP: 3.0076	Reactive groups: 0

Topological Properties
Globularity: 0.0244223	Sterimol/B1: 3.10546	Sterimol/B2: 3.61716	Sterimol/B3: 3.61861
Sterimol/B4: 5.24413	Sterimol/L: 21.0295

Surface and Volume Properties
Accessible surface: 626.707	Positive charged surface: 337.094	Negative charged surface: 289.613	Volume: 326.375
Hydrophobic surface: 490.223	Hydrophilic surface: 136.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.