PUBCHEM-ZINC06255989

MMsINC code: MMs03641441

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₃S
• SMILES: S=C(N)N1CC(NC(=O)C(NC(OCc2ccccc2)=O)CC(C)C)CC1
• InChI: InChI=1/C19H28N4O3S/c1-13(2)10-16(17(24)21-15-8-9-23(11-15)18(20)27)22-19(25)26-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,20,27)(H,21,24)(H,22,25)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=39.5156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.524 g/mol
• logS: -4.97623
• SlogP: 2.028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759158
• Sterimol/B1: 2.26924
• Sterimol/B2: 3.77528
• Sterimol/B3: 5.82275
• Sterimol/B4: 9.27704
• Sterimol/L: 18.4673

Surface and Volume Properties

• Accessible surface: 703.734
• Positive charged surface: 445.841
• Negative charged surface: 257.893
• Volume: 379.625
• Hydrophobic surface: 456.391
• Hydrophilic surface: 247.343

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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