MMsINC Database Search


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MMsINC code: MMs02050692

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2ccccc2OCC)C(=O)C=1)c1nc(ccn1)C

InChI:

InChI=1/C20H18N2O5S/c1-3-25-17-7-5-4-6-15(17)19(24)27-18-11-26-14(10-16(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)=86.4215 kcal/mol

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

Topological Properties
Globularity: 0.024575	Sterimol/B1: 2.34547	Sterimol/B2: 3.48066	Sterimol/B3: 3.98372
Sterimol/B4: 8.52891	Sterimol/L: 20.7932

Surface and Volume Properties
Accessible surface: 696.319	Positive charged surface: 414.291	Negative charged surface: 282.027	Volume: 356.75
Hydrophobic surface: 547.804	Hydrophilic surface: 148.515

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.