MMsINC Database Search


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MMsINC code: MMs00387277

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CCC(=O)NC2CCCCC2)C1=S

InChI:

InChI=1/C17H20N2O2S3/c20-15(18-12-5-2-1-3-6-12)8-9-19-16(21)14(24-17(19)22)11-13-7-4-10-23-13/h4,7,10-12H,1-3,5-6,8-9H2,(H,18,20)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2393 kcal/mol

Physical Properties
Molecular Weight: 380.557 g/mol	logS: -5.57025	SlogP: 3.7883	Reactive groups: 0

Topological Properties
Globularity: 0.0350014	Sterimol/B1: 2.78077	Sterimol/B2: 3.20877	Sterimol/B3: 4.22648
Sterimol/B4: 6.69388	Sterimol/L: 20.2766

Surface and Volume Properties
Accessible surface: 626.158	Positive charged surface: 344.385	Negative charged surface: 281.772	Volume: 342.125
Hydrophobic surface: 460.416	Hydrophilic surface: 165.742

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.