MMsINC Database Search


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MMsINC code: MMs02031830

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S₃

SMILES:

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

InChI:

InChI=1/C14H16N2O2S3/c1-2-3-6-15-12(17)9-16-13(18)11(21-14(16)19)8-10-5-4-7-20-10/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,17)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6745 kcal/mol

Physical Properties
Molecular Weight: 340.492 g/mol	logS: -5.26139	SlogP: 2.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0371713	Sterimol/B1: 3.21302	Sterimol/B2: 3.24897	Sterimol/B3: 4.2853
Sterimol/B4: 8.04869	Sterimol/L: 16.9988

Surface and Volume Properties
Accessible surface: 578.552	Positive charged surface: 302.882	Negative charged surface: 275.67	Volume: 300
Hydrophobic surface: 381.708	Hydrophilic surface: 196.844

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.