PUBCHEM-ZINC03581174

MMsINC code: MMs03016969

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₃S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(=O)NCC(CC)c1cc2c([nH]cc2)cc1
• InChI: InChI=1/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=45.1202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.461 g/mol
• logS: -4.59388
• SlogP: 2.7389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609898
• Sterimol/B1: 2.19782
• Sterimol/B2: 2.62819
• Sterimol/B3: 5.55904
• Sterimol/B4: 7.01257
• Sterimol/L: 19.8614

Surface and Volume Properties

• Accessible surface: 638.23
• Positive charged surface: 350.807
• Negative charged surface: 282.04
• Volume: 343.25
• Hydrophobic surface: 391.978
• Hydrophilic surface: 246.252

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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