MMsINC Database Search


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MMsINC code: MMs01513384

Type: Neutral
Formula: C₂₃H₃₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CNC(=O)C1CCCCC1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H35N3O4S/c1-16-14-17(2)19(4)22(18(16)3)31(29,30)26-12-10-25(11-13-26)21(27)15-24-23(28)20-8-6-5-7-9-20/h14,20H,5-13,15H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.601 kcal/mol

Physical Properties
Molecular Weight: 449.616 g/mol	logS: -4.80973	SlogP: 2.44968	Reactive groups: 0

Topological Properties
Globularity: 0.0549804	Sterimol/B1: 2.4316	Sterimol/B2: 3.37708	Sterimol/B3: 6.55645
Sterimol/B4: 6.80575	Sterimol/L: 21.1578

Surface and Volume Properties
Accessible surface: 728.065	Positive charged surface: 505.354	Negative charged surface: 222.71	Volume: 433
Hydrophobic surface: 614.591	Hydrophilic surface: 113.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.