MMsINC Database Search


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MMsINC code: MMs00428414

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H19N3O4S/c23-18(20-15-8-2-3-9-16(15)21-11-5-6-12-21)13-22-19(24)14-7-1-4-10-17(14)27(22,25)26/h1-4,7-10H,5-6,11-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.749 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.30269	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0801494	Sterimol/B1: 2.38447	Sterimol/B2: 3.69313	Sterimol/B3: 6.23124
Sterimol/B4: 6.31275	Sterimol/L: 17.9558

Surface and Volume Properties
Accessible surface: 617.73	Positive charged surface: 367.552	Negative charged surface: 250.178	Volume: 340.625
Hydrophobic surface: 470.75	Hydrophilic surface: 146.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.