MMsINC Database Search


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MMsINC code: MMs01191291

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1CC(=O)N(CC(=O)NCc2ncccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O3S/c1-24-15-7-5-13(6-8-15)18-21(17(23)12-25-18)11-16(22)20-10-14-4-2-3-9-19-14/h2-9,18H,10-12H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5876 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.3321	SlogP: 2.3425	Reactive groups: 0

Topological Properties
Globularity: 0.0873576	Sterimol/B1: 2.49744	Sterimol/B2: 2.51063	Sterimol/B3: 5.12189
Sterimol/B4: 10.064	Sterimol/L: 15.9189

Surface and Volume Properties
Accessible surface: 622.598	Positive charged surface: 413.132	Negative charged surface: 209.465	Volume: 332.625
Hydrophobic surface: 479.955	Hydrophilic surface: 142.643

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.