MMsINC Database Search


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MMsINC code: MMs01191300

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S1CC(=O)N(CCC(=O)NCc2ccncc2)C1c1ccccc1OC

InChI:

InChI=1/C19H21N3O3S/c1-25-16-5-3-2-4-15(16)19-22(18(24)13-26-19)11-8-17(23)21-12-14-6-9-20-10-7-14/h2-7,9-10,19H,8,11-13H2,1H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5127 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.0611	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.181749	Sterimol/B1: 2.44843	Sterimol/B2: 2.528	Sterimol/B3: 7.39008
Sterimol/B4: 8.13996	Sterimol/L: 15.3266

Surface and Volume Properties
Accessible surface: 613.421	Positive charged surface: 432.389	Negative charged surface: 181.032	Volume: 350.5
Hydrophobic surface: 482.841	Hydrophilic surface: 130.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.