MMsINC Database Search


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MMsINC code: MMs01506065

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N(CC(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C20H25N3O4S/c1-14-6-7-15(2)18(12-14)21-19(24)13-23(5)20(25)16-8-10-17(11-9-16)28(26,27)22(3)4/h6-12H,13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.068 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.9694	SlogP: 2.26444	Reactive groups: 0

Topological Properties
Globularity: 0.0335147	Sterimol/B1: 2.1699	Sterimol/B2: 3.64994	Sterimol/B3: 4.25486
Sterimol/B4: 8.05062	Sterimol/L: 19.7634

Surface and Volume Properties
Accessible surface: 676.767	Positive charged surface: 452.751	Negative charged surface: 224.016	Volume: 378.25
Hydrophobic surface: 559.619	Hydrophilic surface: 117.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.