MMsINC Database Search


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MMsINC code: MMs01848954

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S₂

SMILES:

S=C(NC1C=CS(=O)(=O)C1)NCc1ccccc1

InChI:

InChI=1/C12H14N2O2S2/c15-18(16)7-6-11(9-18)14-12(17)13-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H2,13,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3041 kcal/mol

Physical Properties
Molecular Weight: 282.388 g/mol	logS: -3.12145	SlogP: 1.2278	Reactive groups: 1

Topological Properties
Globularity: 0.064745	Sterimol/B1: 2.86217	Sterimol/B2: 3.6121	Sterimol/B3: 3.82487
Sterimol/B4: 5.5107	Sterimol/L: 15.9976

Surface and Volume Properties
Accessible surface: 501.759	Positive charged surface: 247.197	Negative charged surface: 254.562	Volume: 248.5
Hydrophobic surface: 319.681	Hydrophilic surface: 182.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.