PUBCHEM-ZINC05800334

MMsINC code: MMs03391855

• Type: Neutral
• Formula: C₂₁H₂₃N₄O₃S+
• SMILES: s1cccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1[n+]2c([nH]c1C)cccc2
• InChI: InChI=1/C21H22N4O3S/c1-13-17(24-9-5-4-8-15(24)22-13)19(26)16-18(14-7-6-12-29-14)25(11-10-23(2)3)21(28)20(16)27/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)/p+1/t18-/m1/s1

Potential Energy
Epot(MMFF94)=122.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.506 g/mol
• logS: -4.23149
• SlogP: 2.20212
• Reactive groups: 1

Topological Properties

• Globularity: 0.113886
• Sterimol/B1: 2.08317
• Sterimol/B2: 3.26633
• Sterimol/B3: 5.09
• Sterimol/B4: 8.70543
• Sterimol/L: 16.7452

Surface and Volume Properties

• Accessible surface: 635.142
• Positive charged surface: 423.84
• Negative charged surface: 211.303
• Volume: 382.25
• Hydrophobic surface: 496.45
• Hydrophilic surface: 138.692

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• 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