MMsINC Database Search


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MMsINC code: MMs00100082

Type: Neutral
Formula: C₁₅H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc(cc1)C)CCC

InChI:

InChI=1/C15H24N2O2S/c1-3-12-20(18,19)17-10-8-16(9-11-17)13-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3041 kcal/mol

Physical Properties
Molecular Weight: 296.435 g/mol	logS: -2.29211	SlogP: 2.11882	Reactive groups: 0

Topological Properties
Globularity: 0.0703631	Sterimol/B1: 2.71115	Sterimol/B2: 2.99612	Sterimol/B3: 4.63625
Sterimol/B4: 6.19104	Sterimol/L: 17.7539

Surface and Volume Properties
Accessible surface: 555.071	Positive charged surface: 384.351	Negative charged surface: 170.72	Volume: 294.875
Hydrophobic surface: 473.516	Hydrophilic surface: 81.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00100083
ASINEX-ZINC00252850