MMsINC Database Search


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MMsINC code: MMs01609869

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC(=O)NCc1ccccc1

InChI:

InChI=1/C20H25N3O4S/c1-3-23(4-2)28(26,27)18-12-10-17(11-13-18)20(25)22-15-19(24)21-14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6964 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.03946	SlogP: 2.0297	Reactive groups: 0

Topological Properties
Globularity: 0.0315039	Sterimol/B1: 2.56619	Sterimol/B2: 3.26974	Sterimol/B3: 4.7646
Sterimol/B4: 6.95277	Sterimol/L: 22.5363

Surface and Volume Properties
Accessible surface: 696.218	Positive charged surface: 415.758	Negative charged surface: 280.459	Volume: 380.625
Hydrophobic surface: 500.985	Hydrophilic surface: 195.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.