MMsINC Database Search


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MMsINC code: MMs01067923

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1n(C)c(cc1)C(=O)NC1CCCC1

InChI:

InChI=1/C19H23N3O3S/c1-21-17(19(23)20-15-7-3-4-8-15)10-11-18(21)26(24,25)22-13-12-14-6-2-5-9-16(14)22/h2,5-6,9-11,15H,3-4,7-8,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8153 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.20963	SlogP: 2.80807	Reactive groups: 0

Topological Properties
Globularity: 0.1057	Sterimol/B1: 2.07088	Sterimol/B2: 4.50654	Sterimol/B3: 4.84326
Sterimol/B4: 6.91205	Sterimol/L: 17.1717

Surface and Volume Properties
Accessible surface: 620.042	Positive charged surface: 399.957	Negative charged surface: 220.085	Volume: 347.125
Hydrophobic surface: 535.788	Hydrophilic surface: 84.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.