ANALYTICONDISCOVERY-ZINC04200850

MMsINC code: MMs00029592

• Type: Neutral
• Formula: C₁₉H₂₉N₅O₄S₂
• SMILES: s1cccc1CC(NC(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)CSC)C(=O)N
• InChI: InChI=1/C19H29N5O4S2/c1-11(2)21-19(28)22-12-7-15(24(9-12)16(25)10-29-3)18(27)23-14(17(20)26)8-13-5-4-6-30-13/h4-6,11-12,14-15H,7-10H2,1-3H3,(H2,20,26)(H,23,27)(H2,21,22,28)/t12-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=67.6814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.604 g/mol
• logS: -3.75499
• SlogP: 0.30077
• Reactive groups: 1

Topological Properties

• Globularity: 0.0903472
• Sterimol/B1: 4.38863
• Sterimol/B2: 5.13146
• Sterimol/B3: 5.44083
• Sterimol/B4: 8.71034
• Sterimol/L: 18.8899

Surface and Volume Properties

• Accessible surface: 760.365
• Positive charged surface: 478.542
• Negative charged surface: 281.823
• Volume: 421.125
• Hydrophobic surface: 491.584
• Hydrophilic surface: 268.781

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0