PUBCHEM-ZINC05731707

MMsINC code: MMs03363595

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₂S
• SMILES: S=C(NC1CCCCC1)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C18H23N3O2S/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,19H,1-3,6-7,10H2,(H,22,23)(H2,20,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=54.1088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.467 g/mol
• logS: -4.40722
• SlogP: 2.96037
• Reactive groups: 1

Topological Properties

• Globularity: 0.101907
• Sterimol/B1: 2.36411
• Sterimol/B2: 3.4468
• Sterimol/B3: 5.39855
• Sterimol/B4: 9.45535
• Sterimol/L: 14.2244

Surface and Volume Properties

• Accessible surface: 592.655
• Positive charged surface: 374.659
• Negative charged surface: 215.2
• Volume: 332.625
• Hydrophobic surface: 407.677
• Hydrophilic surface: 184.978

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1