MMsINC Database Search


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MMsINC code: MMs01714288

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S₂

SMILES:

S(=O)(=O)(NC(=O)NC1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O5S2/c1-9-2-4-11(5-3-9)21(18,19)14-12(15)13-10-6-7-20(16,17)8-10/h2-5,10H,6-8H2,1H3,(H2,13,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.6388 kcal/mol

Physical Properties
Molecular Weight: 332.401 g/mol	logS: -2.58698	SlogP: 0.17002	Reactive groups: 0

Topological Properties
Globularity: 0.0956576	Sterimol/B1: 2.36843	Sterimol/B2: 3.32346	Sterimol/B3: 3.81455
Sterimol/B4: 7.62046	Sterimol/L: 15.651

Surface and Volume Properties
Accessible surface: 534.28	Positive charged surface: 281.533	Negative charged surface: 252.747	Volume: 272
Hydrophobic surface: 342.177	Hydrophilic surface: 192.103

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.