MMsINC Database Search


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MMsINC code: MMs03117864

Type: Neutral
Formula: C₂₃H₂₇NO₃S

SMILES:

S1CC(N(C(=O)CCc2ccccc2)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C23H27NO3S/c1-2-3-16-27-23(26)20-17-28-22(19-12-8-5-9-13-19)24(20)21(25)15-14-18-10-6-4-7-11-18/h4-13,20,22H,2-3,14-17H2,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9414 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -5.61013	SlogP: 4.70077	Reactive groups: 0

Topological Properties
Globularity: 0.152614	Sterimol/B1: 2.50397	Sterimol/B2: 4.45969	Sterimol/B3: 6.22316
Sterimol/B4: 7.37723	Sterimol/L: 19.1532

Surface and Volume Properties
Accessible surface: 703.519	Positive charged surface: 457.025	Negative charged surface: 246.494	Volume: 392.375
Hydrophobic surface: 605.231	Hydrophilic surface: 98.288

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

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.