MMsINC Database Search


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MMsINC code: MMs01032881

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCCC

InChI:

InChI=1/C14H18N2O2S/c1-2-8-15-13(17)10-16-11-5-3-4-6-12(11)19-9-7-14(16)18/h3-6H,2,7-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7904 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.23469	SlogP: 2.0416	Reactive groups: 0

Topological Properties
Globularity: 0.119938	Sterimol/B1: 3.15209	Sterimol/B2: 4.61604	Sterimol/B3: 4.94046
Sterimol/B4: 4.98005	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 507.286	Positive charged surface: 340.921	Negative charged surface: 166.365	Volume: 267.875
Hydrophobic surface: 385.56	Hydrophilic surface: 121.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.