MMsINC Database Search


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MMsINC code: MMs00972160

Type: Neutral
Formula: C₁₇H₂₄N₄O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCC)C)c1cc2c(N(C)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C17H24N4O5S/c1-5-6-9-18-15(22)11-19(2)27(25,26)12-7-8-14-13(10-12)16(23)21(4)17(24)20(14)3/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2569 kcal/mol

Physical Properties
Molecular Weight: 396.468 g/mol	logS: -2.85625	SlogP: 0.8652	Reactive groups: 0

Topological Properties
Globularity: 0.126984	Sterimol/B1: 3.32478	Sterimol/B2: 4.07451	Sterimol/B3: 4.90075
Sterimol/B4: 9.41367	Sterimol/L: 15.4524

Surface and Volume Properties
Accessible surface: 634.161	Positive charged surface: 465.346	Negative charged surface: 168.815	Volume: 356.25
Hydrophobic surface: 456.681	Hydrophilic surface: 177.48

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.