MMsINC Database Search


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MMsINC code: MMs01191288

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3968 kcal/mol

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

Topological Properties
Globularity: 0.108478	Sterimol/B1: 2.50566	Sterimol/B2: 2.61477	Sterimol/B3: 5.22004
Sterimol/B4: 10.512	Sterimol/L: 14.9256

Surface and Volume Properties
Accessible surface: 624.75	Positive charged surface: 413.343	Negative charged surface: 211.408	Volume: 330.25
Hydrophobic surface: 481.341	Hydrophilic surface: 143.409

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.