OTAVA-ZINC04226935

MMsINC code: MMs02583227

• Type: Ionized
• Formula: C₇H₁₅NO₃S
• SMILES: S1(=O)(=O)CC([NH2+]CCC)C([O-])C1
• InChI: InChI=1/C7H14NO3S/c1-2-3-8-6-4-12(10,11)5-7(6)9/h6-8H,2-5H2,1H3/q-1/p+1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=-7.30727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.267 g/mol
• logS: 0.00894
• SlogP: -1.4441
• Reactive groups: 0

Topological Properties

• Globularity: 0.0910559
• Sterimol/B1: 3.23874
• Sterimol/B2: 3.27324
• Sterimol/B3: 3.28734
• Sterimol/B4: 4.09434
• Sterimol/L: 11.8462

Surface and Volume Properties

• Accessible surface: 380.735
• Positive charged surface: 238.04
• Negative charged surface: 142.696
• Volume: 173
• Hydrophobic surface: 238.142
• Hydrophilic surface: 142.593

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 1
• 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