NCID-ZINC04900541

MMsINC code: MMs02415029

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)(C)C
• InChI: InChI=1/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/t5-,6+,8-/m1/s1

Potential Energy
Epot(MMFF94)=124.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.367 g/mol
• logS: -1.99602
• SlogP: -0.6446
• Reactive groups: 0

Topological Properties

• Globularity: 0.137444
• Sterimol/B1: 2.26932
• Sterimol/B2: 3.72502
• Sterimol/B3: 3.98755
• Sterimol/B4: 6.61598
• Sterimol/L: 13.1906

Surface and Volume Properties

• Accessible surface: 498.025
• Positive charged surface: 258.752
• Negative charged surface: 204.737
• Volume: 266.875
• Hydrophobic surface: 207.03
• Hydrophilic surface: 290.995

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1