MMsINC Database Search


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MMsINC code: MMs02364632

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S₂

SMILES:

S(=O)(=O)(NCCCC)c1ccc(cc1)C(=S)N

InChI:

InChI=1/C11H16N2O2S2/c1-2-3-8-13-17(14,15)10-6-4-9(5-7-10)11(12)16/h4-7,13H,2-3,8H2,1H3,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.596 kcal/mol

Physical Properties
Molecular Weight: 272.393 g/mol	logS: -3.57257	SlogP: 1.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0798389	Sterimol/B1: 2.8616	Sterimol/B2: 2.92277	Sterimol/B3: 4.41376
Sterimol/B4: 6.87579	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 500.834	Positive charged surface: 277.742	Negative charged surface: 223.092	Volume: 248.5
Hydrophobic surface: 263.375	Hydrophilic surface: 237.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.