MMsINC Database Search


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MMsINC code: MMs00976114

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CCCC)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C22H28N2O3S/c1-4-5-13-23(16-19-9-7-6-8-10-19)28(26,27)21-11-12-22-20(15-21)14-17(2)24(22)18(3)25/h6-12,15,17H,4-5,13-14,16H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9702 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -4.72508	SlogP: 4.24147	Reactive groups: 0

Topological Properties
Globularity: 0.0729806	Sterimol/B1: 2.55986	Sterimol/B2: 3.24701	Sterimol/B3: 5.32488
Sterimol/B4: 9.36512	Sterimol/L: 18.0038

Surface and Volume Properties
Accessible surface: 659.976	Positive charged surface: 396.859	Negative charged surface: 263.117	Volume: 392.625
Hydrophobic surface: 533.835	Hydrophilic surface: 126.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.