IBS-ZINC02130405

MMsINC code: MMs01792657

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₆S
• SMILES: S(CCC(N1C=Nc2c(cccc2)C1=O)C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C18H21N3O6S/c1-28-9-8-14(16(24)20-13(18(26)27)6-7-15(22)23)21-10-19-12-5-3-2-4-11(12)17(21)25/h2-5,10,13-14H,6-9H2,1H3,(H,20,24)(H,22,23)(H,26,27)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=53.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.447 g/mol
• logS: -3.42333
• SlogP: 1.3581
• Reactive groups: 0

Topological Properties

• Globularity: 0.178032
• Sterimol/B1: 2.49771
• Sterimol/B2: 4.72863
• Sterimol/B3: 5.69585
• Sterimol/B4: 9.86848
• Sterimol/L: 16.7105

Surface and Volume Properties

• Accessible surface: 669.298
• Positive charged surface: 384.603
• Negative charged surface: 284.695
• Volume: 359.5
• Hydrophobic surface: 367.214
• Hydrophilic surface: 302.084

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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