CHEMDIV-ZINC06739058

MMsINC code: MMs01007442

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1cc(ccc1)C(=O)NC1CCCCCC1)CS(=O)(=O)C2
• InChI: InChI=1/C19H25N3O3S2/c23-18(20-14-7-3-1-2-4-8-14)13-6-5-9-15(10-13)21-19-22-16-11-27(24,25)12-17(16)26-19/h5-6,9-10,14,16-17H,1-4,7-8,11-12H2,(H,20,23)(H,21,22)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=81.5158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.559 g/mol
• logS: -5.27092
• SlogP: 2.8195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424426
• Sterimol/B1: 2.41098
• Sterimol/B2: 2.92079
• Sterimol/B3: 4.2998
• Sterimol/B4: 9.20986
• Sterimol/L: 17.9384

Surface and Volume Properties

• Accessible surface: 653.149
• Positive charged surface: 411.435
• Negative charged surface: 241.714
• Volume: 365.625
• Hydrophobic surface: 480.595
• Hydrophilic surface: 172.554

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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