MMsINC Database Search


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MMsINC code: MMs01048924

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(CC(=O)NCc1ccccc1)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C23H25N3O3S/c27-22(24-14-18-6-2-1-3-7-18)17-30-21-15-26(20-9-5-4-8-19(20)21)16-23(28)25-10-12-29-13-11-25/h1-9,15H,10-14,16-17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5475 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.88872	SlogP: 3.4414	Reactive groups: 0

Topological Properties
Globularity: 0.0510078	Sterimol/B1: 3.52086	Sterimol/B2: 3.9155	Sterimol/B3: 4.02915
Sterimol/B4: 9.97814	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 750.33	Positive charged surface: 482.565	Negative charged surface: 261.508	Volume: 407.25
Hydrophobic surface: 619.884	Hydrophilic surface: 130.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.