MMsINC Database Search


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MMsINC code: MMs03273257

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

S(Cc1ccccc1)C(C(N1C(=O)c2c(cccc2)C1=O)C(OC)=O)(C)C

InChI:

InChI=1/C21H21NO4S/c1-21(2,27-13-14-9-5-4-6-10-14)17(20(25)26-3)22-18(23)15-11-7-8-12-16(15)19(22)24/h4-12,17H,13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.986 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -5.7571	SlogP: 3.8026	Reactive groups: 0

Topological Properties
Globularity: 0.209151	Sterimol/B1: 2.96453	Sterimol/B2: 3.60149	Sterimol/B3: 5.97838
Sterimol/B4: 8.53107	Sterimol/L: 15.4327

Surface and Volume Properties
Accessible surface: 625.067	Positive charged surface: 379.443	Negative charged surface: 245.624	Volume: 360.625
Hydrophobic surface: 516.429	Hydrophilic surface: 108.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.