NCID-ZINC04706583

MMsINC code: MMs02395142

• Type: Tautomer
• Formula: C₂₇H₃₃N₃O₁₀S
• SMILES: SCCC(NCNC(=O)C=1C(=O)C2(O)C(CC3C(C2=O)C(=O)c2c(cccc2O)C3(O)C)C(N(C)C)C=1O)C(O)=O
• InChI: InChI=1/C27H33N3O10S/c1-26(39)11-5-4-6-15(31)16(11)20(32)17-12(26)9-13-19(30(2)3)21(33)18(23(35)27(13,40)22(17)34)24(36)29-10-28-14(7-8-41)25(37)38/h4-6,12-14,17,19,28,31,33,39-41H,7-10H2,1-3H3,(H,29,36)(H,37,38)/t12-,13-,14-,17-,19-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=156.106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.638 g/mol
• logS: -3.36212
• SlogP: -0.5786
• Reactive groups: 1

Topological Properties

• Globularity: 0.117837
• Sterimol/B1: 2.24153
• Sterimol/B2: 6.44375
• Sterimol/B3: 6.75894
• Sterimol/B4: 6.77297
• Sterimol/L: 20.0425

Surface and Volume Properties

• Accessible surface: 811.543
• Positive charged surface: 531.901
• Negative charged surface: 279.642
• Volume: 508.75
• Hydrophobic surface: 429.94
• Hydrophilic surface: 381.603

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0