MMsINC Database Search


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MMsINC code: MMs02050788

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)Cc2ccc(OCC)cc2)C(=O)C=1)c1ncccn1

InChI:

InChI=1/C20H18N2O5S/c1-2-25-15-6-4-14(5-7-15)10-19(24)27-18-12-26-16(11-17(18)23)13-28-20-21-8-3-9-22-20/h3-9,11-12H,2,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8002 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -6.16523	SlogP: 3.07787	Reactive groups: 1

Topological Properties
Globularity: 0.0364627	Sterimol/B1: 2.38184	Sterimol/B2: 3.8109	Sterimol/B3: 4.14442
Sterimol/B4: 8.15131	Sterimol/L: 21.8344

Surface and Volume Properties
Accessible surface: 695.217	Positive charged surface: 434.126	Negative charged surface: 261.091	Volume: 362.75
Hydrophobic surface: 530.841	Hydrophilic surface: 164.376

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.