MMsINC Database Search


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MMsINC code: MMs02060420

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCC)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C14H18N2O3S/c1-2-5-15-20(18,19)12-7-10-4-3-6-16-13(17)9-11(8-12)14(10)16/h7-8,15H,2-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6859 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -2.41745	SlogP: 1.21014	Reactive groups: 0

Topological Properties
Globularity: 0.113293	Sterimol/B1: 2.23915	Sterimol/B2: 3.7658	Sterimol/B3: 5.80105
Sterimol/B4: 5.89084	Sterimol/L: 14.1983

Surface and Volume Properties
Accessible surface: 512.393	Positive charged surface: 342.047	Negative charged surface: 170.346	Volume: 266
Hydrophobic surface: 357.735	Hydrophilic surface: 154.658

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.