MMsINC Database Search


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MMsINC code: MMs02069320

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1c2c(ncc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H18N4O4S/c1-21-16-15(17(24)22(2)18(21)25)13(8-9-19-16)27-10-14(23)20-11-6-4-5-7-12(11)26-3/h4-9H,10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5936 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -3.84725	SlogP: 2.4628	Reactive groups: 0

Topological Properties
Globularity: 0.0179012	Sterimol/B1: 2.84375	Sterimol/B2: 3.42879	Sterimol/B3: 3.68203
Sterimol/B4: 6.74762	Sterimol/L: 18.2467

Surface and Volume Properties
Accessible surface: 636.034	Positive charged surface: 472.024	Negative charged surface: 164.01	Volume: 342.5
Hydrophobic surface: 487.876	Hydrophilic surface: 148.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.