PUBCHEM-ZINC01529688

MMsINC code: MMs02812998

• Type: Ionized
• Formula: C₄H₁₀NOS+
• SMILES: S(C(=O)C)CC[NH3+]
• InChI: InChI=1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=7.94457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.196 g/mol
• logS: -0.64406
• SlogP: -0.492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503812
• Sterimol/B1: 2.38199
• Sterimol/B2: 2.38245
• Sterimol/B3: 2.88576
• Sterimol/B4: 3.48012
• Sterimol/L: 10.9531

Surface and Volume Properties

• Accessible surface: 308.815
• Positive charged surface: 221.499
• Negative charged surface: 87.3158
• Volume: 120.5
• Hydrophobic surface: 155.568
• Hydrophilic surface: 153.247

Pharmacophoric Properties

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