MMsINC Database Search


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MMsINC code: MMs01288450

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

S1\C(=C/c2cc(OC)c(OCCCC)cc2)\C(=O)NC1=S

InChI:

InChI=1/C15H17NO3S2/c1-3-4-7-19-11-6-5-10(8-12(11)18-2)9-13-14(17)16-15(20)21-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9069 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -5.4889	SlogP: 3.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0186068	Sterimol/B1: 2.57191	Sterimol/B2: 3.29988	Sterimol/B3: 5.62169
Sterimol/B4: 7.92019	Sterimol/L: 16.742

Surface and Volume Properties
Accessible surface: 584.438	Positive charged surface: 352.536	Negative charged surface: 231.902	Volume: 295
Hydrophobic surface: 358.729	Hydrophilic surface: 225.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.