MMsINC Database Search


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MMsINC code: MMs00653170

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S₂

SMILES:

s1c(nnc1SCc1cc(ccc1)C)NC(=O)c1ccccc1OC

InChI:

InChI=1/C18H17N3O2S2/c1-12-6-5-7-13(10-12)11-24-18-21-20-17(25-18)19-16(22)14-8-3-4-9-15(14)23-2/h3-10H,11H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4726 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -7.20842	SlogP: 4.66612	Reactive groups: 0

Topological Properties
Globularity: 0.0326019	Sterimol/B1: 2.29109	Sterimol/B2: 4.81816	Sterimol/B3: 5.13723
Sterimol/B4: 6.10117	Sterimol/L: 20.6922

Surface and Volume Properties
Accessible surface: 641.844	Positive charged surface: 360.054	Negative charged surface: 281.79	Volume: 339.125
Hydrophobic surface: 516.125	Hydrophilic surface: 125.719

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.