MMsINC Database Search


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MMsINC code: MMs01158523

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C23H28N2O3S/c1-18(2)25(29(26,27)23-12-10-22(28-4)11-13-23)17-21-9-6-14-24(21)16-20-8-5-7-19(3)15-20/h5-15,18H,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9295 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -4.50311	SlogP: 4.98552	Reactive groups: 0

Topological Properties
Globularity: 0.106514	Sterimol/B1: 4.00345	Sterimol/B2: 4.21075	Sterimol/B3: 4.45025
Sterimol/B4: 6.61216	Sterimol/L: 16.6901

Surface and Volume Properties
Accessible surface: 627.561	Positive charged surface: 394.31	Negative charged surface: 233.251	Volume: 402
Hydrophobic surface: 507.353	Hydrophilic surface: 120.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.