MMsINC Database Search


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MMsINC code: MMs02224154

Type: Neutral
Formula: C₁₀H₂₀N₂O₄S₂

SMILES:

S(SC(C(N)C(O)=O)(C)C)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8007 kcal/mol

Physical Properties
Molecular Weight: 296.412 g/mol	logS: -2.36946	SlogP: 0.7488	Reactive groups: 1

Topological Properties
Globularity: 0.115143	Sterimol/B1: 2.3498	Sterimol/B2: 2.75653	Sterimol/B3: 4.5843
Sterimol/B4: 4.89499	Sterimol/L: 14.5238

Surface and Volume Properties
Accessible surface: 486.169	Positive charged surface: 307.146	Negative charged surface: 179.023	Volume: 262.5
Hydrophobic surface: 157.434	Hydrophilic surface: 328.735

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.