MMsINC Database Search


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MMsINC code: MMs02585838

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CCCCCC(=O)NCCCC)C1=S

InChI:

InChI=1/C18H24N2O2S3/c1-2-3-10-19-16(21)9-5-4-6-11-20-17(22)15(25-18(20)23)13-14-8-7-12-24-14/h7-8,12-13H,2-6,9-11H2,1H3,(H,19,21)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0335 kcal/mol

Physical Properties
Molecular Weight: 396.6 g/mol	logS: -5.74862	SlogP: 4.426	Reactive groups: 0

Topological Properties
Globularity: 0.0238809	Sterimol/B1: 3.10211	Sterimol/B2: 3.60827	Sterimol/B3: 4.97567
Sterimol/B4: 7.80841	Sterimol/L: 21.8408

Surface and Volume Properties
Accessible surface: 697.867	Positive charged surface: 409.341	Negative charged surface: 288.527	Volume: 371.5
Hydrophobic surface: 495.577	Hydrophilic surface: 202.29

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.