MMsINC Database Search


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MMsINC code: MMs01510043

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

s1c(C)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1ncccc1

InChI:

InChI=1/C17H18N2O5S/c1-4-23-17(22)14-10(2)11(3)25-15(14)19-13(20)9-24-16(21)12-7-5-6-8-18-12/h5-8H,4,9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.867 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.80563	SlogP: 2.73214	Reactive groups: 0

Topological Properties
Globularity: 0.0221425	Sterimol/B1: 2.10249	Sterimol/B2: 2.4595	Sterimol/B3: 4.74259
Sterimol/B4: 10.2053	Sterimol/L: 17.671

Surface and Volume Properties
Accessible surface: 647.34	Positive charged surface: 393.38	Negative charged surface: 253.96	Volume: 325.5
Hydrophobic surface: 493.5	Hydrophilic surface: 153.84

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.