MMsINC Database Search


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MMsINC code: MMs00226067

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C20H17N3O3S/c1-25-13-5-3-4-12(9-13)22-19(24)18-17(21)15-8-11-6-7-14(26-2)10-16(11)23-20(15)27-18/h3-10H,21H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.119 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -6.1829	SlogP: 4.3012	Reactive groups: 0

Topological Properties
Globularity: 0.0103944	Sterimol/B1: 2.10074	Sterimol/B2: 2.52162	Sterimol/B3: 3.46443
Sterimol/B4: 5.98817	Sterimol/L: 21.3635

Surface and Volume Properties
Accessible surface: 622.218	Positive charged surface: 394.463	Negative charged surface: 216.967	Volume: 340.375
Hydrophobic surface: 493.889	Hydrophilic surface: 128.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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.