MMsINC Database Search


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MMsINC code: MMs02050695

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccc(OCC)cc2)C(=O)C=1)c1nc(ccn1)C

InChI:

InChI=1/C20H18N2O5S/c1-3-25-15-6-4-14(5-7-15)19(24)27-18-11-26-16(10-17(18)23)12-28-20-21-9-8-13(2)22-20/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1437 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -6.41715	SlogP: 3.45742	Reactive groups: 1

Topological Properties
Globularity: 0.0165658	Sterimol/B1: 3.47896	Sterimol/B2: 3.89949	Sterimol/B3: 4.1305
Sterimol/B4: 4.18733	Sterimol/L: 24.0844

Surface and Volume Properties
Accessible surface: 696.277	Positive charged surface: 408.871	Negative charged surface: 287.406	Volume: 359.5
Hydrophobic surface: 533.371	Hydrophilic surface: 162.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.