PUBCHEM-ZINC02015197

MMsINC code: MMs02851599

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₄S₂
• SMILES: S1C2N(C(C(S)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)C
• InChI: InChI=1/C17H20N2O4S2/c1-9(23-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)24)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,24)/t9-,11-,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=189.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.489 g/mol
• logS: -5.2021
• SlogP: 1.4574
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647707
• Sterimol/B1: 2.06639
• Sterimol/B2: 3.69405
• Sterimol/B3: 3.93575
• Sterimol/B4: 6.67092
• Sterimol/L: 18.0094

Surface and Volume Properties

• Accessible surface: 605.049
• Positive charged surface: 295.953
• Negative charged surface: 287.993
• Volume: 336
• Hydrophobic surface: 364.027
• Hydrophilic surface: 241.022

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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