MMsINC Database Search


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MMsINC code: MMs00163574

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C21H25N3O4S/c1-29(27,28)24(15-16-5-3-2-4-6-16)19-9-7-18(8-10-19)21(26)23-13-11-17(12-14-23)20(22)25/h2-10,17H,11-15H2,1H3,(H2,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.258 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.6939	SlogP: 2.2567	Reactive groups: 0

Topological Properties
Globularity: 0.136716	Sterimol/B1: 2.43824	Sterimol/B2: 4.32107	Sterimol/B3: 6.23972
Sterimol/B4: 6.80625	Sterimol/L: 15.3555

Surface and Volume Properties
Accessible surface: 645.472	Positive charged surface: 385.168	Negative charged surface: 260.304	Volume: 379
Hydrophobic surface: 445.449	Hydrophilic surface: 200.023

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.