NCID-ZINC04099014

MMsINC code: MMs02382801

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₁₀S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=127.27 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.419 g/mol
• logS: -4.09861
• SlogP: -0.5272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525013
• Sterimol/B1: 3.11195
• Sterimol/B2: 4.08163
• Sterimol/B3: 5.80239
• Sterimol/B4: 9.7361
• Sterimol/L: 19.3308

Surface and Volume Properties

• Accessible surface: 726.817
• Positive charged surface: 364.907
• Negative charged surface: 361.91
• Volume: 374.875
• Hydrophobic surface: 234.927
• Hydrophilic surface: 491.89

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0