MMsINC Database Search


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MMsINC code: MMs02755108

Type: Neutral
Formula: C₁₉H₁₇NO₃S₂

SMILES:

S1\C(=C\c2ccc(SC)cc2)\C(=O)N(CCOc2ccccc2)C1=O

InChI:

InChI=1/C19H17NO3S2/c1-24-16-9-7-14(8-10-16)13-17-18(21)20(19(22)25-17)11-12-23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1491 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -5.85079	SlogP: 4.5238	Reactive groups: 0

Topological Properties
Globularity: 0.0908168	Sterimol/B1: 2.70399	Sterimol/B2: 3.79588	Sterimol/B3: 4.24026
Sterimol/B4: 7.8421	Sterimol/L: 17.5032

Surface and Volume Properties
Accessible surface: 612.404	Positive charged surface: 321.234	Negative charged surface: 291.17	Volume: 339.5
Hydrophobic surface: 474.561	Hydrophilic surface: 137.843

Pharmacophoric Properties
Hydrogen bond donors: 0	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.