MMsINC Database Search


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MMsINC code: MMs02041252

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCNC(=O)CCc1ccccc1

InChI:

InChI=1/C21H27N3O3S/c25-21(12-11-19-7-3-1-4-8-19)22-13-18-28(26,27)24-16-14-23(15-17-24)20-9-5-2-6-10-20/h1-10H,11-18H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.824 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -3.22903	SlogP: 1.88737	Reactive groups: 0

Topological Properties
Globularity: 0.0269244	Sterimol/B1: 2.1729	Sterimol/B2: 3.44275	Sterimol/B3: 4.24964
Sterimol/B4: 5.57603	Sterimol/L: 24.1073

Surface and Volume Properties
Accessible surface: 708.172	Positive charged surface: 451.146	Negative charged surface: 257.025	Volume: 382.625
Hydrophobic surface: 595.201	Hydrophilic surface: 112.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.