MMsINC Database Search


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MMsINC code: MMs02626229

Type: Neutral
Formula: C₁₂H₁₁NO₂S₂

SMILES:

S1CCNC(=O)c2sc3c(cc(OC)cc3)c12

InChI:

InChI=1/C12H11NO2S2/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0264 kcal/mol

Physical Properties
Molecular Weight: 265.357 g/mol	logS: -4.40498	SlogP: 2.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0186896	Sterimol/B1: 2.76255	Sterimol/B2: 2.95017	Sterimol/B3: 3.09518
Sterimol/B4: 5.70377	Sterimol/L: 13.9891

Surface and Volume Properties
Accessible surface: 446.093	Positive charged surface: 276.065	Negative charged surface: 164.087	Volume: 227.875
Hydrophobic surface: 340.911	Hydrophilic surface: 105.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.