MMsINC Database Search


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MMsINC code: MMs02154708

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(NC(=O)c2cccnc2Oc2ccccc2)c(cc1CC)C(OCC)=O

InChI:

InChI=1/C21H20N2O4S/c1-3-15-13-17(21(25)26-4-2)20(28-15)23-18(24)16-11-8-12-22-19(16)27-14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5591 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.37981	SlogP: 4.92677	Reactive groups: 0

Topological Properties
Globularity: 0.0314723	Sterimol/B1: 2.50099	Sterimol/B2: 2.79317	Sterimol/B3: 4.24945
Sterimol/B4: 10.7124	Sterimol/L: 18.9715

Surface and Volume Properties
Accessible surface: 689.105	Positive charged surface: 449.251	Negative charged surface: 239.854	Volume: 370.125
Hydrophobic surface: 579.41	Hydrophilic surface: 109.695

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.