MMsINC Database Search


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MMsINC code: MMs00906993

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCc1cc(OC)c(OC)cc1)CC

InChI:

InChI=1/C21H24N2O4S/c1-4-23-16-12-15(6-8-19(16)28-13-20(23)24)21(25)22-10-9-14-5-7-17(26-2)18(11-14)27-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.545 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -5.05469	SlogP: 3.13487	Reactive groups: 0

Topological Properties
Globularity: 0.0697744	Sterimol/B1: 2.33005	Sterimol/B2: 4.46667	Sterimol/B3: 4.92324
Sterimol/B4: 7.77494	Sterimol/L: 20.6657

Surface and Volume Properties
Accessible surface: 680.767	Positive charged surface: 471.236	Negative charged surface: 209.531	Volume: 376.5
Hydrophobic surface: 526.864	Hydrophilic surface: 153.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.