MMsINC Database Search


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MMsINC code: MMs01047355

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C18H24N2O2S/c1-13-12-20(15-8-4-5-9-16(15)23-13)18(22)11-10-17(21)19-14-6-2-3-7-14/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8272 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.87076	SlogP: 3.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0330259	Sterimol/B1: 2.00227	Sterimol/B2: 3.34436	Sterimol/B3: 3.53942
Sterimol/B4: 9.20236	Sterimol/L: 17.8264

Surface and Volume Properties
Accessible surface: 602.99	Positive charged surface: 410.163	Negative charged surface: 192.826	Volume: 324.25
Hydrophobic surface: 492.108	Hydrophilic surface: 110.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.