MMsINC Database Search


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MMsINC code: MMs01068119

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(N2C(=O)c3c(nccc3)C2=O)cc1

InChI:

InChI=1/C19H19N3O4S/c23-18-16-7-4-12-20-17(16)19(24)22(18)14-8-10-15(11-9-14)27(25,26)21-13-5-2-1-3-6-13/h4,7-13,21H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3886 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.96249	SlogP: 2.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0696554	Sterimol/B1: 3.13988	Sterimol/B2: 3.87231	Sterimol/B3: 3.89199
Sterimol/B4: 7.24566	Sterimol/L: 17.3728

Surface and Volume Properties
Accessible surface: 600.888	Positive charged surface: 363.697	Negative charged surface: 237.19	Volume: 339.625
Hydrophobic surface: 429.043	Hydrophilic surface: 171.845

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.