MMsINC Database Search


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MMsINC code: MMs03033198

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S1C(Cc2ccc(OCC(C)(C)c3ccccc3)cc2)C(=O)NC1=O

InChI:

InChI=1/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0956 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.45976	SlogP: 3.93727	Reactive groups: 0

Topological Properties
Globularity: 0.0383375	Sterimol/B1: 2.19542	Sterimol/B2: 3.34364	Sterimol/B3: 4.92032
Sterimol/B4: 6.63018	Sterimol/L: 18.2968

Surface and Volume Properties
Accessible surface: 613.203	Positive charged surface: 329.475	Negative charged surface: 283.728	Volume: 338.75
Hydrophobic surface: 414.837	Hydrophilic surface: 198.366

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.