PUBCHEM-ZINC02005303

MMsINC code: MMs02845710

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)C2C=CCC=C2)C(C(O)=O)=C(OC)C1
• InChI: InChI=1/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=120.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -2.45729
• SlogP: -0.2115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839863
• Sterimol/B1: 3.43373
• Sterimol/B2: 3.75362
• Sterimol/B3: 3.95415
• Sterimol/B4: 6.78692
• Sterimol/L: 15.1472

Surface and Volume Properties

• Accessible surface: 562.916
• Positive charged surface: 359.448
• Negative charged surface: 169.307
• Volume: 318.75
• Hydrophobic surface: 283.407
• Hydrophilic surface: 279.509

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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