MMsINC Database Search


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MMsINC code: MMs01546503

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)N(Cc1ccc(OCC)cc1)C)=O

InChI:

InChI=1/C20H20N2O4S/c1-3-25-16-7-4-14(5-8-16)11-22(2)19(23)12-26-20(24)15-6-9-17-18(10-15)27-13-21-17/h4-10,13H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8857 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.66379	SlogP: 3.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0543756	Sterimol/B1: 2.24899	Sterimol/B2: 2.83831	Sterimol/B3: 4.82983
Sterimol/B4: 8.59171	Sterimol/L: 21.0883

Surface and Volume Properties
Accessible surface: 667.905	Positive charged surface: 425.588	Negative charged surface: 242.317	Volume: 356
Hydrophobic surface: 508.281	Hydrophilic surface: 159.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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.