OTAVA-ZINC05374917

MMsINC code: MMs02594919

• Type: Ionized
• Formula: C₁₇H₁₇N₂O₄S₂-
• SMILES: S1\C(=C/c2ccc(cc2)C)\C(=O)N(CC(=O)NC(CC)C(=O)[O-])C1=S
• InChI: InChI=1/C17H18N2O4S2/c1-3-12(16(22)23)18-14(20)9-19-15(21)13(25-17(19)24)8-11-6-4-10(2)5-7-11/h4-8,12H,3,9H2,1-2H3,(H,18,20)(H,22,23)/p-1/b13-8+/t12-/m1/s1

Potential Energy
Epot(MMFF94)=49.3628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.465 g/mol
• logS: -5.66971
• SlogP: 0.84092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780574
• Sterimol/B1: 2.47842
• Sterimol/B2: 2.90728
• Sterimol/B3: 4.84257
• Sterimol/B4: 9.3347
• Sterimol/L: 15.002

Surface and Volume Properties

• Accessible surface: 595.028
• Positive charged surface: 292.042
• Negative charged surface: 302.986
• Volume: 337.25
• Hydrophobic surface: 330.059
• Hydrophilic surface: 264.969

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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