MMsINC Database Search


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MMsINC code: MMs02072713

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C20H18N4O2S/c1-26-17-7-5-14(6-8-17)18-12-24-16(13-27-20(24)23-18)10-19(25)22-11-15-4-2-3-9-21-15/h2-9,12-13H,10-11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.052 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.56023	SlogP: 3.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0243801	Sterimol/B1: 2.23878	Sterimol/B2: 3.0901	Sterimol/B3: 3.33805
Sterimol/B4: 10.6249	Sterimol/L: 18.7376

Surface and Volume Properties
Accessible surface: 670.101	Positive charged surface: 415.84	Negative charged surface: 254.261	Volume: 353
Hydrophobic surface: 564.665	Hydrophilic surface: 105.436

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.