MMsINC Database Search


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MMsINC code: MMs00343911

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1c2cc(NC(=O)CC)ccc2nc1SCC(OCC)=O

InChI:

InChI=1/C14H16N2O3S2/c1-3-12(17)15-9-5-6-10-11(7-9)21-14(16-10)20-8-13(18)19-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8958 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -4.83973	SlogP: 3.3	Reactive groups: 1

Topological Properties
Globularity: 0.0109868	Sterimol/B1: 2.54349	Sterimol/B2: 3.33589	Sterimol/B3: 3.43936
Sterimol/B4: 5.28087	Sterimol/L: 21.1339

Surface and Volume Properties
Accessible surface: 596.961	Positive charged surface: 366.304	Negative charged surface: 230.657	Volume: 291.125
Hydrophobic surface: 406.513	Hydrophilic surface: 190.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.