MMsINC Database Search


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MMsINC code: MMs00654133

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

s1c(NC(=O)c2c(noc2C)C)c(cc1Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C20H20N2O4S/c1-4-25-20(24)16-11-15(10-14-8-6-5-7-9-14)27-19(16)21-18(23)17-12(2)22-26-13(17)3/h5-9,11H,4,10H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0508 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.2578	SlogP: 4.37271	Reactive groups: 0

Topological Properties
Globularity: 0.160635	Sterimol/B1: 2.42168	Sterimol/B2: 4.1604	Sterimol/B3: 4.80347
Sterimol/B4: 11.5808	Sterimol/L: 15.6252

Surface and Volume Properties
Accessible surface: 683.24	Positive charged surface: 387.235	Negative charged surface: 296.005	Volume: 358.375
Hydrophobic surface: 578.297	Hydrophilic surface: 104.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.