MMsINC Database Search


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MMsINC code: MMs00249227

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO

InChI:

InChI=1/C19H20N2O4S/c1-2-25-15-5-6-16-13(11-15)10-14(18(23)20-16)12-21(7-8-22)19(24)17-4-3-9-26-17/h3-6,9-11,22H,2,7-8,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.635 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.04098	SlogP: 2.617	Reactive groups: 0

Topological Properties
Globularity: 0.0572759	Sterimol/B1: 3.65322	Sterimol/B2: 3.8167	Sterimol/B3: 4.15198
Sterimol/B4: 6.72732	Sterimol/L: 17.6978

Surface and Volume Properties
Accessible surface: 607.57	Positive charged surface: 397.824	Negative charged surface: 209.747	Volume: 339.375
Hydrophobic surface: 456.525	Hydrophilic surface: 151.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.