MMsINC Database Search


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MMsINC code: MMs01622751

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15(18-9-8-16-6-4-5-7-19(16)14-18)22-21(24)17-10-12-20(13-11-17)27(25,26)23(2)3/h4-15H,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7238 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.41756	SlogP: 3.6766	Reactive groups: 0

Topological Properties
Globularity: 0.0478934	Sterimol/B1: 2.18929	Sterimol/B2: 2.49204	Sterimol/B3: 6.0319
Sterimol/B4: 6.90149	Sterimol/L: 19.6414

Surface and Volume Properties
Accessible surface: 653.925	Positive charged surface: 376.834	Negative charged surface: 265.019	Volume: 362.375
Hydrophobic surface: 543.724	Hydrophilic surface: 110.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.