MMsINC Database Search


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MMsINC code: MMs01550997

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H22N2O3S/c25-22(19-9-8-17-6-2-3-7-18(17)16-19)23-20-10-12-21(13-11-20)28(26,27)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0397 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.90046	SlogP: 4.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0295159	Sterimol/B1: 3.20644	Sterimol/B2: 4.11408	Sterimol/B3: 4.11674
Sterimol/B4: 4.89293	Sterimol/L: 21.2967

Surface and Volume Properties
Accessible surface: 648.756	Positive charged surface: 371.109	Negative charged surface: 266.164	Volume: 368.375
Hydrophobic surface: 561.212	Hydrophilic surface: 87.544

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.