ANALYTICONDISCOVERY-ZINC04151575

MMsINC code: MMs00029396

• Type: Neutral
• Formula: C₂₁H₂₈N₆O₇S₃
• SMILES: s1cccc1CC(NC(=O)C1N(CCC(NS(=O)(=O)c2ncn(c2)C)C1)C(=O)CSCC(O)=O)C(=O)N
• InChI: InChI=1/C21H28N6O7S3/c1-26-9-17(23-12-26)37(33,34)25-13-4-5-27(18(28)10-35-11-19(29)30)16(7-13)21(32)24-15(20(22)31)8-14-3-2-6-36-14/h2-3,6,9,12-13,15-16,25H,4-5,7-8,10-11H2,1H3,(H2,22,31)(H,24,32)(H,29,30)/t13-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=143.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.688 g/mol
• logS: -3.7262
• SlogP: -0.49073
• Reactive groups: 0

Topological Properties

• Globularity: 0.105937
• Sterimol/B1: 4.09732
• Sterimol/B2: 5.28449
• Sterimol/B3: 6.56229
• Sterimol/B4: 7.00339
• Sterimol/L: 20.5158

Surface and Volume Properties

• Accessible surface: 821.395
• Positive charged surface: 522.01
• Negative charged surface: 299.385
• Volume: 479.25
• Hydrophobic surface: 493.84
• Hydrophilic surface: 327.555

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0