MMsINC Database Search


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MMsINC code: MMs01212938

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1c(nnc1SCCCOc1ccccc1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C19H19N3O2S2/c23-17(14-15-8-3-1-4-9-15)20-18-21-22-19(26-18)25-13-7-12-24-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4267 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -7.02418	SlogP: 4.28047	Reactive groups: 0

Topological Properties
Globularity: 0.0182377	Sterimol/B1: 2.50653	Sterimol/B2: 3.61744	Sterimol/B3: 3.6175
Sterimol/B4: 8.84739	Sterimol/L: 21.3741

Surface and Volume Properties
Accessible surface: 693.663	Positive charged surface: 382.041	Negative charged surface: 311.623	Volume: 357.375
Hydrophobic surface: 558.488	Hydrophilic surface: 135.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.