MMsINC Database Search


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MMsINC code: MMs01622731

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15(17-12-11-16-7-4-5-8-18(16)13-17)22-21(24)19-9-6-10-20(14-19)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)=65.6105 kcal/mol

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

Topological Properties
Globularity: 0.0935334	Sterimol/B1: 1.98584	Sterimol/B2: 2.66856	Sterimol/B3: 6.27275
Sterimol/B4: 6.74622	Sterimol/L: 18.51

Surface and Volume Properties
Accessible surface: 654.527	Positive charged surface: 377.045	Negative charged surface: 265.41	Volume: 363.75
Hydrophobic surface: 544.127	Hydrophilic surface: 110.4

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.