MMsINC Database Search


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MMsINC code: MMs02436812

Type: Neutral
Formula: C₂₄H₂₅NO₂S

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(OCC)=O

InChI:

InChI=1/C24H25NO2S/c1-2-27-23(26)22(25)18-28-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22H,2,18,25H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.452 kcal/mol

Physical Properties
Molecular Weight: 391.535 g/mol	logS: -6.31286	SlogP: 4.9136	Reactive groups: 0

Topological Properties
Globularity: 0.252901	Sterimol/B1: 5.14495	Sterimol/B2: 5.4179	Sterimol/B3: 5.53964
Sterimol/B4: 6.72343	Sterimol/L: 16.7647

Surface and Volume Properties
Accessible surface: 661.713	Positive charged surface: 408.693	Negative charged surface: 253.021	Volume: 388.5
Hydrophobic surface: 548.304	Hydrophilic surface: 113.409

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.