MMsINC Database Search


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MMsINC code: MMs01770107

Type: Neutral
Formula: C₁₂H₁₁NO₃S₂

SMILES:

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

InChI:

InChI=1/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(17)13-12(14)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0314 kcal/mol

Physical Properties
Molecular Weight: 281.356 g/mol	logS: -4.4447	SlogP: 2.8285	Reactive groups: 0

Topological Properties
Globularity: 0.0231728	Sterimol/B1: 1.969	Sterimol/B2: 2.84273	Sterimol/B3: 3.08724
Sterimol/B4: 7.55531	Sterimol/L: 13.3212

Surface and Volume Properties
Accessible surface: 481.833	Positive charged surface: 278.888	Negative charged surface: 202.945	Volume: 241.25
Hydrophobic surface: 273.935	Hydrophilic surface: 207.898

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.