MMsINC Database Search


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MMsINC code: MMs02356083

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(Cc1ccccc1)C(C(NC(=O)c1ccccc1)C(OCC)=O)(C)C

InChI:

InChI=1/C21H25NO3S/c1-4-25-20(24)18(22-19(23)17-13-9-6-10-14-17)21(2,3)26-15-16-11-7-5-8-12-16/h5-14,18H,4,15H2,1-3H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.097 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -5.68059	SlogP: 4.3265	Reactive groups: 0

Topological Properties
Globularity: 0.0715841	Sterimol/B1: 2.48871	Sterimol/B2: 3.58413	Sterimol/B3: 3.69468
Sterimol/B4: 8.32707	Sterimol/L: 19.1849

Surface and Volume Properties
Accessible surface: 651.767	Positive charged surface: 380.706	Negative charged surface: 271.062	Volume: 370.875
Hydrophobic surface: 534.83	Hydrophilic surface: 116.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.