MMsINC Database Search


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MMsINC code: MMs01575850

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(C(C(=O)c1ccc(cc1)C)C)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H20N2O4S/c1-12-5-7-14(8-6-12)18(23)13(2)27-20-22-21-19(26-20)15-9-10-16(24-3)17(11-15)25-4/h5-11,13H,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.57 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -7.97619	SlogP: 4.42572	Reactive groups: 0

Topological Properties
Globularity: 0.0216374	Sterimol/B1: 2.56563	Sterimol/B2: 4.31391	Sterimol/B3: 5.00411
Sterimol/B4: 6.02769	Sterimol/L: 21.9532

Surface and Volume Properties
Accessible surface: 668.628	Positive charged surface: 412.463	Negative charged surface: 256.165	Volume: 357.875
Hydrophobic surface: 510.488	Hydrophilic surface: 158.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.