NIH-ZINC04301812

MMsINC code: MMs02534024

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₃S
• SMILES: s1cccc1CNC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C12H18N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=11.2895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.353 g/mol
• logS: -2.42071
• SlogP: 2.313
• Reactive groups: 1

Topological Properties

• Globularity: 0.0685498
• Sterimol/B1: 2.32711
• Sterimol/B2: 2.84662
• Sterimol/B3: 3.89335
• Sterimol/B4: 5.76618
• Sterimol/L: 16.2732

Surface and Volume Properties

• Accessible surface: 510.75
• Positive charged surface: 301.221
• Negative charged surface: 209.529
• Volume: 253.75
• Hydrophobic surface: 334.442
• Hydrophilic surface: 176.308

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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