MMsINC Database Search


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MMsINC code: MMs01577193

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1CCCOCC

InChI:

InChI=1/C19H21N3O3S/c1-2-25-12-6-11-22-18(24)14-7-3-4-8-15(14)21-19(22)26-13-17(23)16-9-5-10-20-16/h3-5,7-10,20H,2,6,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8415 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.50031	SlogP: 3.5007	Reactive groups: 0

Topological Properties
Globularity: 0.0485004	Sterimol/B1: 2.10877	Sterimol/B2: 3.70595	Sterimol/B3: 4.83876
Sterimol/B4: 10.9524	Sterimol/L: 17.3358

Surface and Volume Properties
Accessible surface: 658.591	Positive charged surface: 410.747	Negative charged surface: 247.845	Volume: 352.625
Hydrophobic surface: 487.416	Hydrophilic surface: 171.175

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.