MMsINC Database Search


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MMsINC code: MMs00864409

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NC1CCCC1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H28N2O3S/c1-16-8-13-21(14-17(16)2)24(28(3,26)27)15-18-9-11-19(12-10-18)22(25)23-20-6-4-5-7-20/h8-14,20H,4-7,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6013 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.11623	SlogP: 4.20844	Reactive groups: 0

Topological Properties
Globularity: 0.0765615	Sterimol/B1: 2.05744	Sterimol/B2: 3.34143	Sterimol/B3: 4.54203
Sterimol/B4: 9.38961	Sterimol/L: 16.7711

Surface and Volume Properties
Accessible surface: 690.506	Positive charged surface: 434.312	Negative charged surface: 256.194	Volume: 392.125
Hydrophobic surface: 603.033	Hydrophilic surface: 87.473

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.