MMsINC Database Search


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MMsINC code: MMs00228581

Type: Neutral
Formula: C₁₁H₉NO₃S₂

SMILES:

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

InChI:

InChI=1/C11H9NO3S2/c1-15-8-4-6(2-3-7(8)13)5-9-10(14)12-11(16)17-9/h2-5,13H,1H3,(H,12,14,16)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.451 kcal/mol

Physical Properties
Molecular Weight: 267.329 g/mol	logS: -4.03237	SlogP: 1.8896	Reactive groups: 0

Topological Properties
Globularity: 0.0507855	Sterimol/B1: 2.10306	Sterimol/B2: 2.24391	Sterimol/B3: 3.53109
Sterimol/B4: 6.3494	Sterimol/L: 15.067

Surface and Volume Properties
Accessible surface: 453.57	Positive charged surface: 238.758	Negative charged surface: 214.813	Volume: 221.625
Hydrophobic surface: 210.347	Hydrophilic surface: 243.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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.