MMsINC Database Search


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MMsINC code: MMs00999050

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O5S/c1-2-3-12-21-19(25)14-8-4-6-10-16(14)22-18(24)13-23-20(26)15-9-5-7-11-17(15)29(23,27)28/h4-11H,2-3,12-13H2,1H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6787 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -5.01323	SlogP: 1.9997	Reactive groups: 0

Topological Properties
Globularity: 0.0451152	Sterimol/B1: 2.44699	Sterimol/B2: 3.50495	Sterimol/B3: 5.0278
Sterimol/B4: 8.34576	Sterimol/L: 21.0113

Surface and Volume Properties
Accessible surface: 682.775	Positive charged surface: 398.439	Negative charged surface: 284.335	Volume: 366.375
Hydrophobic surface: 496.486	Hydrophilic surface: 186.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.