MMsINC Database Search


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MMsINC code: MMs01141470

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

s1cccc1C(=O)N1CCc2oc(cc2C1)-c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C23H24N2O3S/c1-23(2,3)22(27)24-17-7-4-6-15(12-17)19-13-16-14-25(10-9-18(16)28-19)21(26)20-8-5-11-29-20/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.782 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.14497	SlogP: 5.45757	Reactive groups: 0

Topological Properties
Globularity: 0.0463453	Sterimol/B1: 2.75139	Sterimol/B2: 3.34263	Sterimol/B3: 4.3464
Sterimol/B4: 8.3816	Sterimol/L: 19.4473

Surface and Volume Properties
Accessible surface: 689.5	Positive charged surface: 409.713	Negative charged surface: 279.788	Volume: 388.125
Hydrophobic surface: 572.422	Hydrophilic surface: 117.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.