MMsINC Database Search


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MMsINC code: MMs02069322

Type: Neutral
Formula: C₁₈H₁₈N₄O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)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)20-11-4-6-12(26-3)7-5-11/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)=78.0337 kcal/mol

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

Topological Properties
Globularity: 0.0116133	Sterimol/B1: 2.94122	Sterimol/B2: 3.06743	Sterimol/B3: 4.15631
Sterimol/B4: 6.48657	Sterimol/L: 20.7553

Surface and Volume Properties
Accessible surface: 638.63	Positive charged surface: 469.543	Negative charged surface: 169.087	Volume: 341.5
Hydrophobic surface: 481.283	Hydrophilic surface: 157.347

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.