MMsINC Database Search


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MMsINC code: MMs02041245

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCNC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C21H27N3O4S/c1-18-6-5-9-20(16-18)28-17-21(25)22-10-15-29(26,27)24-13-11-23(12-14-24)19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.238 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.83638	SlogP: 1.64202	Reactive groups: 0

Topological Properties
Globularity: 0.0218997	Sterimol/B1: 3.49271	Sterimol/B2: 3.51386	Sterimol/B3: 3.86637
Sterimol/B4: 4.96337	Sterimol/L: 25.3317

Surface and Volume Properties
Accessible surface: 732.33	Positive charged surface: 464.875	Negative charged surface: 267.455	Volume: 393.75
Hydrophobic surface: 605.48	Hydrophilic surface: 126.85

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.