MMsINC Database Search


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MMsINC code: MMs02287496

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(CCC(NC(=O)Cc1ccc(cc1)C(=O)c1ccccc1)C(OC)=O)C

InChI:

InChI=1/C21H23NO4S/c1-26-21(25)18(12-13-27-2)22-19(23)14-15-8-10-17(11-9-15)20(24)16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.123 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.26711	SlogP: 2.87097	Reactive groups: 0

Topological Properties
Globularity: 0.0386103	Sterimol/B1: 2.0763	Sterimol/B2: 2.23439	Sterimol/B3: 4.84623
Sterimol/B4: 10.6239	Sterimol/L: 18.8325

Surface and Volume Properties
Accessible surface: 697.448	Positive charged surface: 431.21	Negative charged surface: 266.238	Volume: 371.625
Hydrophobic surface: 562.396	Hydrophilic surface: 135.052

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.