NCID-ZINC01703425

MMsINC code: MMs02332478

• Type: Ionized
• Formula: C₆H₉NO₃S₂
• SMILES: s1cc([n+](c1)CCS(=O)(=O)[O-])C
• InChI: InChI=1/C6H9NO3S2/c1-6-4-11-5-7(6)2-3-12(8,9)10/h4-5H,2-3H2,1H3

Potential Energy
Epot(MMFF94)=-8.58994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.274 g/mol
• logS: -0.52959
• SlogP: 0.15562
• Reactive groups: 0

Topological Properties

• Globularity: 0.121611
• Sterimol/B1: 2.0764
• Sterimol/B2: 2.66965
• Sterimol/B3: 3.2802
• Sterimol/B4: 5.9856
• Sterimol/L: 11.0387

Surface and Volume Properties

• Accessible surface: 361.149
• Positive charged surface: 158.264
• Negative charged surface: 202.885
• Volume: 165.5
• Hydrophobic surface: 224.468
• Hydrophilic surface: 136.681

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1