MMsINC Database Search


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MMsINC code: MMs00236571

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H18N4O2S/c1-27-15-10-8-14(9-11-15)23-19(26)13-28-21-16(5-4-12-22-21)20-24-17-6-2-3-7-18(17)25-20/h2-12H,13H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.246 kcal/mol

Physical Properties
Molecular Weight: 390.467 g/mol	logS: -6.61157	SlogP: 4.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0104342	Sterimol/B1: 2.55071	Sterimol/B2: 3.31347	Sterimol/B3: 5.31965
Sterimol/B4: 8.21608	Sterimol/L: 19.6106

Surface and Volume Properties
Accessible surface: 668.698	Positive charged surface: 441.303	Negative charged surface: 227.395	Volume: 362
Hydrophobic surface: 559.687	Hydrophilic surface: 109.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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.