MMsINC Database Search


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MMsINC code: MMs02068140

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C15H22N2O3S/c18-15(14-8-4-3-5-9-14)16-10-13-21(19,20)17-11-6-1-2-7-12-17/h3-5,8-9H,1-2,6-7,10-13H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.774 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.37097	SlogP: 1.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0529888	Sterimol/B1: 3.22494	Sterimol/B2: 3.74049	Sterimol/B3: 4.04259
Sterimol/B4: 4.99491	Sterimol/L: 17.7689

Surface and Volume Properties
Accessible surface: 549.301	Positive charged surface: 349.543	Negative charged surface: 199.757	Volume: 291.75
Hydrophobic surface: 460.385	Hydrophilic surface: 88.916

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.