MMsINC Database Search


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MMsINC code: MMs00902825

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncccc1C(=O)NCCCC

InChI:

InChI=1/C19H23N3O3S/c1-3-4-11-20-18(24)14-8-7-12-21-19(14)26-13-17(23)22-15-9-5-6-10-16(15)25-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,20,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.808 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.69654	SlogP: 3.3509	Reactive groups: 0

Topological Properties
Globularity: 0.01785	Sterimol/B1: 3.20219	Sterimol/B2: 3.43568	Sterimol/B3: 3.51299
Sterimol/B4: 8.49112	Sterimol/L: 20.7265

Surface and Volume Properties
Accessible surface: 688.345	Positive charged surface: 496.401	Negative charged surface: 191.944	Volume: 356
Hydrophobic surface: 549.917	Hydrophilic surface: 138.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.