MMsINC Database Search


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MMsINC code: MMs01623292

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₃

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C17H20N2O3S3/c1-23-15-5-2-4-14(12-15)18-17(20)13-7-9-19(10-8-13)25(21,22)16-6-3-11-24-16/h2-6,11-13H,7-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.124 kcal/mol

Physical Properties
Molecular Weight: 396.556 g/mol	logS: -4.59014	SlogP: 3.5094	Reactive groups: 0

Topological Properties
Globularity: 0.0366573	Sterimol/B1: 3.01795	Sterimol/B2: 3.11999	Sterimol/B3: 4.43115
Sterimol/B4: 5.10249	Sterimol/L: 21.0005

Surface and Volume Properties
Accessible surface: 631.062	Positive charged surface: 328.272	Negative charged surface: 302.791	Volume: 346.125
Hydrophobic surface: 500.981	Hydrophilic surface: 130.081

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.