MMsINC Database Search


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MMsINC code: MMs00177698

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H23N3O4S/c1-21(13-18(23)22-10-8-15(9-11-22)19(20)24)27(25,26)17-7-6-14-4-2-3-5-16(14)12-17/h2-7,12,15H,8-11,13H2,1H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.57 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -3.83032	SlogP: 1.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0572777	Sterimol/B1: 2.19599	Sterimol/B2: 2.52092	Sterimol/B3: 5.45425
Sterimol/B4: 6.90985	Sterimol/L: 18.5274

Surface and Volume Properties
Accessible surface: 631.168	Positive charged surface: 392.458	Negative charged surface: 227.753	Volume: 353.75
Hydrophobic surface: 457.891	Hydrophilic surface: 173.277

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.