MMsINC Database Search


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MMsINC code: MMs01834737

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1c2c(ccc1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O3S/c1-17-12-14-19(15-13-17)28(26,27)24(2)16-6-11-22(25)23-21-10-5-8-18-7-3-4-9-20(18)21/h3-5,7-10,12-15H,6,11,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1528 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.73036	SlogP: 4.18762	Reactive groups: 0

Topological Properties
Globularity: 0.100601	Sterimol/B1: 2.05889	Sterimol/B2: 3.77713	Sterimol/B3: 4.90657
Sterimol/B4: 9.59257	Sterimol/L: 17.0155

Surface and Volume Properties
Accessible surface: 668.344	Positive charged surface: 393.996	Negative charged surface: 264.263	Volume: 380.5
Hydrophobic surface: 580.36	Hydrophilic surface: 87.984

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.