MMsINC Database Search


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MMsINC code: MMs02726603

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)Nc1ccccc1C(=O)NC(CC)C)C

InChI:

InChI=1/C20H25N3O4S/c1-5-14(2)21-19(24)15-10-6-8-12-17(15)22-20(25)16-11-7-9-13-18(16)23(3)28(4,26)27/h6-14H,5H2,1-4H3,(H,21,24)(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1692 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.27075	SlogP: 2.863	Reactive groups: 0

Topological Properties
Globularity: 0.107257	Sterimol/B1: 2.97523	Sterimol/B2: 4.60339	Sterimol/B3: 5.83181
Sterimol/B4: 7.12974	Sterimol/L: 16.9563

Surface and Volume Properties
Accessible surface: 664.969	Positive charged surface: 408.192	Negative charged surface: 256.777	Volume: 377.125
Hydrophobic surface: 539.386	Hydrophilic surface: 125.583

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