MMsINC Database Search


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MMsINC code: MMs01580892

Type: Neutral
Formula: C₁₄H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H19N3O4S/c1-10(18)15-11-5-7-13(8-6-11)22(20,21)17(2)9-14(19)16-12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5854 kcal/mol

Physical Properties
Molecular Weight: 325.389 g/mol	logS: -2.23284	SlogP: 0.5441	Reactive groups: 0

Topological Properties
Globularity: 0.106153	Sterimol/B1: 3.234	Sterimol/B2: 4.29511	Sterimol/B3: 4.34992
Sterimol/B4: 7.73479	Sterimol/L: 14.419

Surface and Volume Properties
Accessible surface: 560.345	Positive charged surface: 362.749	Negative charged surface: 197.596	Volume: 293.5
Hydrophobic surface: 374.983	Hydrophilic surface: 185.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.