MMsINC Database Search


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MMsINC code: MMs01502478

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-3-23(4-2)27(25,26)18-12-7-11-17(15-18)21(24)22-20-14-8-10-16-9-5-6-13-19(16)20/h5-15H,3-4H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5039 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.80073	SlogP: 4.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0276399	Sterimol/B1: 2.42774	Sterimol/B2: 3.22427	Sterimol/B3: 5.20963
Sterimol/B4: 7.18592	Sterimol/L: 18.9114

Surface and Volume Properties
Accessible surface: 630.362	Positive charged surface: 339.78	Negative charged surface: 279.764	Volume: 361.625
Hydrophobic surface: 504.491	Hydrophilic surface: 125.871

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.