MMsINC Database Search


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MMsINC code: MMs00562706

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(OCC(=O)c1ccc(cc1)C)=O)C

InChI:

InChI=1/C21H23NO4S/c1-15-8-10-16(11-9-15)19(23)14-26-21(25)18(12-13-27-2)22-20(24)17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9782 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.706	SlogP: 3.27262	Reactive groups: 0

Topological Properties
Globularity: 0.022246	Sterimol/B1: 3.20533	Sterimol/B2: 3.45637	Sterimol/B3: 4.68833
Sterimol/B4: 7.86118	Sterimol/L: 20.4391

Surface and Volume Properties
Accessible surface: 697.741	Positive charged surface: 387.145	Negative charged surface: 310.596	Volume: 370.875
Hydrophobic surface: 564.617	Hydrophilic surface: 133.124

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