MMsINC Database Search


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MMsINC code: MMs01549258

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

s1c2CCCc2cc1C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C20H22N2O4S/c1-13-6-8-15(9-7-13)21-18(23)11-22(2)19(24)12-26-20(25)17-10-14-4-3-5-16(14)27-17/h6-10H,3-5,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.635 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.6838	SlogP: 2.79906	Reactive groups: 0

Topological Properties
Globularity: 0.0352298	Sterimol/B1: 2.23623	Sterimol/B2: 2.46494	Sterimol/B3: 4.62423
Sterimol/B4: 9.35186	Sterimol/L: 20.5504

Surface and Volume Properties
Accessible surface: 693.291	Positive charged surface: 454.217	Negative charged surface: 239.073	Volume: 362.25
Hydrophobic surface: 578.971	Hydrophilic surface: 114.32

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.