MMsINC Database Search


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MMsINC code: MMs00721835

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S=C1NC(=O)/C(=C/c2c3c(n(c2)CC(C)C)cccc3)/C(=O)N1CC

InChI:

InChI=1/C19H21N3O2S/c1-4-22-18(24)15(17(23)20-19(22)25)9-13-11-21(10-12(2)3)16-8-6-5-7-14(13)16/h5-9,11-12H,4,10H2,1-3H3,(H,20,23,25)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1375 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -5.20026	SlogP: 3.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0564633	Sterimol/B1: 3.44031	Sterimol/B2: 3.94743	Sterimol/B3: 5.65769
Sterimol/B4: 5.90413	Sterimol/L: 16.1412

Surface and Volume Properties
Accessible surface: 599.899	Positive charged surface: 358.955	Negative charged surface: 235.538	Volume: 339.75
Hydrophobic surface: 390.726	Hydrophilic surface: 209.173

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