PUBCHEM-ZINC00490600

MMsINC code: MMs02692334

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₃S
• SMILES: S=C(NCC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1O
• InChI: InChI=1/C16H18N4O3S/c1-2-17-16(24)20-11(15(22)23)7-10-13(19-8-18-10)14(20)9-5-3-4-6-12(9)21/h3-6,8,11,14,21H,2,7H2,1H3,(H,17,24)(H,18,19)(H,22,23)/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=225.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.411 g/mol
• logS: -3.54275
• SlogP: 1.50587
• Reactive groups: 0

Topological Properties

• Globularity: 0.184147
• Sterimol/B1: 3.90355
• Sterimol/B2: 4.4925
• Sterimol/B3: 4.56833
• Sterimol/B4: 6.98478
• Sterimol/L: 11.8268

Surface and Volume Properties

• Accessible surface: 510.427
• Positive charged surface: 358.812
• Negative charged surface: 151.615
• Volume: 301
• Hydrophobic surface: 300.839
• Hydrophilic surface: 209.588

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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