MMsINC Database Search


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MMsINC code: MMs02537251

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H23N3O4S/c1-26-17-4-6-18(7-5-17)27(24,25)22-12-2-3-16(14-22)19(23)21-13-15-8-10-20-11-9-15/h4-11,16H,2-3,12-14H2,1H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.779 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.34001	SlogP: 2.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0526626	Sterimol/B1: 2.48739	Sterimol/B2: 3.82448	Sterimol/B3: 5.71809
Sterimol/B4: 5.83142	Sterimol/L: 20.6236

Surface and Volume Properties
Accessible surface: 651.675	Positive charged surface: 453.429	Negative charged surface: 198.247	Volume: 356.75
Hydrophobic surface: 531.487	Hydrophilic surface: 120.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.