MMsINC Database Search


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MMsINC code: MMs03202052

Type: Neutral
Formula: C₈H₁₅N₂O₄S₂-

SMILES:

SCC([N-]CCNC(C(O)=O)CS)C(O)=O

InChI:

InChI=1/C8H15N2O4S2/c11-7(12)5(3-15)9-1-2-10-6(4-16)8(13)14/h5-6,9,15-16H,1-4H2,(H,11,12)(H,13,14)/q-1/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8665 kcal/mol

Physical Properties
Molecular Weight: 267.35 g/mol	logS: -1.11741	SlogP: -0.2843	Reactive groups: 1

Topological Properties
Globularity: 0.0496651	Sterimol/B1: 2.82682	Sterimol/B2: 3.2887	Sterimol/B3: 4.33356
Sterimol/B4: 4.93157	Sterimol/L: 13.2366

Surface and Volume Properties
Accessible surface: 491.729	Positive charged surface: 301.005	Negative charged surface: 190.724	Volume: 227.625
Hydrophobic surface: 208.498	Hydrophilic surface: 283.231

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 1	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.