MMsINC Database Search


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MMsINC code: MMs00236994

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1cccc1C(=O)Nc1cc(NC(=O)c2ccccc2OCC)c(cc1)C

InChI:

InChI=1/C21H20N2O3S/c1-3-26-18-8-5-4-7-16(18)20(24)23-17-13-15(11-10-14(17)2)22-21(25)19-9-6-12-27-19/h4-13H,3H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.125 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.66959	SlogP: 4.95982	Reactive groups: 0

Topological Properties
Globularity: 0.0275193	Sterimol/B1: 2.42622	Sterimol/B2: 2.4718	Sterimol/B3: 4.34009
Sterimol/B4: 10.9603	Sterimol/L: 18.2847

Surface and Volume Properties
Accessible surface: 664.088	Positive charged surface: 371.892	Negative charged surface: 292.197	Volume: 358.875
Hydrophobic surface: 576.197	Hydrophilic surface: 87.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.