PUBCHEM-ZINC06318106

MMsINC code: MMs03670930

• Type: Ionized
• Formula: C₁₈H₁₇N₂O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/p-1/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=67.4255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -4.08213
• SlogP: -0.80393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809708
• Sterimol/B1: 2.14892
• Sterimol/B2: 3.21269
• Sterimol/B3: 5.8191
• Sterimol/B4: 7.24881
• Sterimol/L: 18.7796

Surface and Volume Properties

• Accessible surface: 644.972
• Positive charged surface: 306.965
• Negative charged surface: 305.577
• Volume: 339.125
• Hydrophobic surface: 390.41
• Hydrophilic surface: 254.562

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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