MMsINC Database Search


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MMsINC code: MMs01604275

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1ccccc1C(OC)=O)c1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-26-15-9-7-14(8-10-15)23-12-11-21-20(23)28-13-18(24)22-17-6-4-3-5-16(17)19(25)27-2/h3-12H,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.274 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.75865	SlogP: 3.3983	Reactive groups: 0

Topological Properties
Globularity: 0.0417572	Sterimol/B1: 2.56491	Sterimol/B2: 2.63082	Sterimol/B3: 4.49468
Sterimol/B4: 9.61255	Sterimol/L: 18.7747

Surface and Volume Properties
Accessible surface: 682.235	Positive charged surface: 466.91	Negative charged surface: 215.325	Volume: 364.375
Hydrophobic surface: 555.994	Hydrophilic surface: 126.241

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.