MMsINC Database Search


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MMsINC code: MMs03185038

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1C(=O)NC(C)C1=Nc2c(cccc2)C(=O)N1CCOC

InChI:

InChI=1/C18H19N3O3S/c1-12(19-17(22)15-8-5-11-25-15)16-20-14-7-4-3-6-13(14)18(23)21(16)9-10-24-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4241 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.30245	SlogP: 2.6988	Reactive groups: 0

Topological Properties
Globularity: 0.204079	Sterimol/B1: 1.99604	Sterimol/B2: 6.00129	Sterimol/B3: 6.43104
Sterimol/B4: 7.37491	Sterimol/L: 15.4235

Surface and Volume Properties
Accessible surface: 612.48	Positive charged surface: 367.204	Negative charged surface: 245.276	Volume: 331.125
Hydrophobic surface: 526.328	Hydrophilic surface: 86.152

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.