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MMsINC code: MMs03232549

Type: Neutral
Formula: C₉H₁₃NO₃S₂

SMILES:

S1CC(=O)N(C(CC(C)C)C(O)=O)C1=S

InChI:

InChI=1/C9H13NO3S2/c1-5(2)3-6(8(12)13)10-7(11)4-15-9(10)14/h5-6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7675 kcal/mol

Physical Properties
Molecular Weight: 247.339 g/mol	logS: -4.04965	SlogP: 1.346	Reactive groups: 0

Topological Properties
Globularity: 0.330455	Sterimol/B1: 3.54622	Sterimol/B2: 3.7779	Sterimol/B3: 4.66424
Sterimol/B4: 6.36747	Sterimol/L: 10.275

Surface and Volume Properties
Accessible surface: 414.089	Positive charged surface: 215.756	Negative charged surface: 198.333	Volume: 212.375
Hydrophobic surface: 168.1	Hydrophilic surface: 245.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03232550
PUBCHEM-ZINC05284602