MMsINC Database Search


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MMsINC code: MMs00986192

Type: Neutral
Formula: C₂₀H₁₇N₃O₄S

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)COC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H17N3O4S/c1-23-15-6-4-3-5-13(15)16(10-19(23)25)27-11-18(24)22-20-21-14-8-7-12(26-2)9-17(14)28-20/h3-10H,11H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9437 kcal/mol

Physical Properties
Molecular Weight: 395.439 g/mol	logS: -5.52927	SlogP: 3.2775	Reactive groups: 0

Topological Properties
Globularity: 0.00327976	Sterimol/B1: 2.37677	Sterimol/B2: 2.51321	Sterimol/B3: 3.89329
Sterimol/B4: 6.62264	Sterimol/L: 21.2342

Surface and Volume Properties
Accessible surface: 652.532	Positive charged surface: 408.03	Negative charged surface: 244.502	Volume: 352.75
Hydrophobic surface: 517.301	Hydrophilic surface: 135.231

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.