MMsINC Database Search


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MMsINC code: MMs01524041

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)CCCC)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H27N3O4S/c1-4-5-6-17-7-9-19(10-8-17)23-21(26)15-24(3)29(27,28)20-13-11-18(12-14-20)22-16(2)25/h7-14H,4-6,15H2,1-3H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3587 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -5.5239	SlogP: 3.24677	Reactive groups: 0

Topological Properties
Globularity: 0.084534	Sterimol/B1: 3.70054	Sterimol/B2: 3.97369	Sterimol/B3: 6.93123
Sterimol/B4: 6.97786	Sterimol/L: 16.6781

Surface and Volume Properties
Accessible surface: 713.122	Positive charged surface: 469.433	Negative charged surface: 243.689	Volume: 395.875
Hydrophobic surface: 549.803	Hydrophilic surface: 163.319

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.