MMsINC Database Search


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MMsINC code: MMs00965520

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C19H21N3O2S/c1-2-15(11-14-7-4-3-5-8-14)21-17(23)12-22-16-9-6-10-20-19(16)25-13-18(22)24/h3-10,15H,2,11-13H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.266 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.23526	SlogP: 2.65777	Reactive groups: 0

Topological Properties
Globularity: 0.101319	Sterimol/B1: 2.48743	Sterimol/B2: 2.68122	Sterimol/B3: 4.7104
Sterimol/B4: 8.59751	Sterimol/L: 15.3419

Surface and Volume Properties
Accessible surface: 584.924	Positive charged surface: 368.249	Negative charged surface: 216.676	Volume: 338.375
Hydrophobic surface: 452.283	Hydrophilic surface: 132.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.