MMsINC Database Search


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MMsINC code: MMs02246776

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S₂

SMILES:

S(Cc1ccccc1OC(=O)NC)C(=S)N(C)C

InChI:

InChI=1/C12H16N2O2S2/c1-13-11(15)16-10-7-5-4-6-9(10)8-18-12(17)14(2)3/h4-7H,8H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8204 kcal/mol

Physical Properties
Molecular Weight: 284.404 g/mol	logS: -4.13214	SlogP: 2.7509	Reactive groups: 0

Topological Properties
Globularity: 0.103929	Sterimol/B1: 2.40214	Sterimol/B2: 3.56415	Sterimol/B3: 3.98173
Sterimol/B4: 9.6646	Sterimol/L: 13.3947

Surface and Volume Properties
Accessible surface: 529.48	Positive charged surface: 364.957	Negative charged surface: 164.523	Volume: 265.375
Hydrophobic surface: 392.059	Hydrophilic surface: 137.421

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.