MMsINC Database Search


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MMsINC code: MMs02745884

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(Cc1oc(cc1)C(=O)N1CCN(CC1)C(=O)C)c1oc2c(n1)cccc2

InChI:

InChI=1/C19H19N3O4S/c1-13(23)21-8-10-22(11-9-21)18(24)17-7-6-14(25-17)12-27-19-20-15-4-2-3-5-16(15)26-19/h2-7H,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5791 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.57334	SlogP: 3.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0385904	Sterimol/B1: 2.3974	Sterimol/B2: 3.62599	Sterimol/B3: 3.84487
Sterimol/B4: 9.97565	Sterimol/L: 18.2983

Surface and Volume Properties
Accessible surface: 651.502	Positive charged surface: 398.87	Negative charged surface: 252.632	Volume: 348.625
Hydrophobic surface: 492.122	Hydrophilic surface: 159.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.