MMsINC Database Search


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MMsINC code: MMs00226064

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C20H17N3O2S/c1-11-6-7-12-9-15-17(21)18(26-20(15)23-16(12)8-11)19(24)22-13-4-3-5-14(10-13)25-2/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)=98.017 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.60644	SlogP: 4.60102	Reactive groups: 0

Topological Properties
Globularity: 0.0118333	Sterimol/B1: 2.53871	Sterimol/B2: 3.18608	Sterimol/B3: 3.43574
Sterimol/B4: 5.19708	Sterimol/L: 20.2487

Surface and Volume Properties
Accessible surface: 616.19	Positive charged surface: 362.462	Negative charged surface: 243.419	Volume: 332.75
Hydrophobic surface: 498.767	Hydrophilic surface: 117.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.