MMsINC Database Search


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MMsINC code: MMs03247503

Type: Ionized
Formula: C₈H₁₅N₂O₄S₂-

SMILES:

S(SCC([NH3+])C(=O)[O-])C(C(N)C(=O)[O-])(C)C

InChI:

InChI=1/C8H16N2O4S2/c1-8(2,5(10)7(13)14)16-15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3568 kcal/mol

Physical Properties
Molecular Weight: 267.35 g/mol	logS: -2.21155	SlogP: -3.416	Reactive groups: 1

Topological Properties
Globularity: 0.172165	Sterimol/B1: 2.5873	Sterimol/B2: 3.68861	Sterimol/B3: 4.60538
Sterimol/B4: 4.70243	Sterimol/L: 12.2986

Surface and Volume Properties
Accessible surface: 422.525	Positive charged surface: 217.117	Negative charged surface: 205.408	Volume: 225.375
Hydrophobic surface: 126.851	Hydrophilic surface: 295.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
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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Parent related molecule:

MMs03247502
PUBCHEM-ZINC05357469