CHEMSTAR-ZINC04066578

MMsINC code: MMs01095171

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)C(NC(=O)N2CCNC2=O)c2ccccc2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C20H21N5O6S/c1-10-9-32-17-13(16(27)25(17)14(10)18(28)29)22-15(26)12(11-5-3-2-4-6-11)23-20(31)24-8-7-21-19(24)30/h2-6,12-13,17H,7-9H2,1H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t12-,13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=101.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.483 g/mol
• logS: -3.63721
• SlogP: 0.3165
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728751
• Sterimol/B1: 3.5887
• Sterimol/B2: 5.05528
• Sterimol/B3: 5.3194
• Sterimol/B4: 6.67979
• Sterimol/L: 18.2524

Surface and Volume Properties

• Accessible surface: 688.147
• Positive charged surface: 416.881
• Negative charged surface: 236.115
• Volume: 390.125
• Hydrophobic surface: 396.769
• Hydrophilic surface: 291.378

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 0