MMsINC Database Search


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MMsINC code: MMs01175034

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S1CCN(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O2S/c1-17-3-7-19(8-4-17)21(26)24-13-11-23(12-14-24)25(15-16-28-23)22(27)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.014 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.9564	SlogP: 4.12494	Reactive groups: 0

Topological Properties
Globularity: 0.100212	Sterimol/B1: 2.46704	Sterimol/B2: 3.28027	Sterimol/B3: 5.87651
Sterimol/B4: 8.2716	Sterimol/L: 17.7853

Surface and Volume Properties
Accessible surface: 638.041	Positive charged surface: 398.276	Negative charged surface: 239.765	Volume: 378.25
Hydrophobic surface: 566.291	Hydrophilic surface: 71.75

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

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Ions/Tautomers related molecules: no related molecules available.