MMsINC Database Search


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MMsINC code: MMs02739093

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S1CC(N(C1)C(OCc1ccccc1)=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O3S/c1-14-8-9-17(10-15(14)2)21-19(23)18-12-26-13-22(18)20(24)25-11-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5064 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.29233	SlogP: 4.22004	Reactive groups: 0

Topological Properties
Globularity: 0.059928	Sterimol/B1: 2.33662	Sterimol/B2: 3.00518	Sterimol/B3: 4.42197
Sterimol/B4: 9.07207	Sterimol/L: 18.7824

Surface and Volume Properties
Accessible surface: 667.483	Positive charged surface: 399.681	Negative charged surface: 267.802	Volume: 354.25
Hydrophobic surface: 552.637	Hydrophilic surface: 114.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.