PUBCHEM-ZINC05784686

MMsINC code: MMs03384938

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₅S
• SMILES: S(=O)(CC(NC(=O)\C=C/C=1C(=O)NC(=O)NC=1C)CO)CCCC
• InChI: InChI=1/C15H23N3O5S/c1-3-4-7-24(23)9-11(8-19)17-13(20)6-5-12-10(2)16-15(22)18-14(12)21/h5-6,11,19H,3-4,7-9H2,1-2H3,(H,17,20)(H2,16,18,21,22)/b6-5-/t11-,24-/m1/s1

Potential Energy
Epot(MMFF94)=31.9004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.431 g/mol
• logS: -2.5095
• SlogP: -0.3181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0833242
• Sterimol/B1: 2.54111
• Sterimol/B2: 3.88424
• Sterimol/B3: 4.94525
• Sterimol/B4: 7.99119
• Sterimol/L: 17.6625

Surface and Volume Properties

• Accessible surface: 622.949
• Positive charged surface: 438.25
• Negative charged surface: 184.699
• Volume: 323
• Hydrophobic surface: 376.858
• Hydrophilic surface: 246.091

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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