MMsINC Database Search


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MMsINC code: MMs02025116

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H22N2O4S/c1-4-13-23(14-5-2)28(26,27)20-11-9-17(10-12-20)21(25)22-19-8-6-7-18(15-19)16(3)24/h4-12,15H,1-2,13-14H2,3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0947 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.57316	SlogP: 3.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0559748	Sterimol/B1: 2.86032	Sterimol/B2: 4.259	Sterimol/B3: 5.10082
Sterimol/B4: 5.47486	Sterimol/L: 20.4029

Surface and Volume Properties
Accessible surface: 672.677	Positive charged surface: 355.714	Negative charged surface: 316.964	Volume: 376.875
Hydrophobic surface: 439.846	Hydrophilic surface: 232.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.