OTAVA-ZINC04226938

MMsINC code: MMs02583233

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-7.30821 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: 0.0910912
• Sterimol/B1: 3.23915
• Sterimol/B2: 3.27417
• Sterimol/B3: 3.285
• Sterimol/B4: 4.0941
• Sterimol/L: 11.8456

Surface and Volume Properties

• Accessible surface: 382.881
• Positive charged surface: 237.189
• Negative charged surface: 145.692
• Volume: 173
• Hydrophobic surface: 238.834
• Hydrophilic surface: 144.047

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