PUBCHEM-ZINC02915726

MMsINC code: MMs02958812

• Type: Ionized
• Formula: C₃₀H₂₅ClN₃O₆S-
• SMILES: Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(N(C)C)cc2)C\1=O
• InChI: InChI=1/C30H26ClN3O6S/c1-5-39-29(38)25-16(2)32-30-34(26(25)17-6-9-19(10-7-17)33(3)4)27(35)24(41-30)15-20-11-13-23(40-20)18-8-12-22(31)21(14-18)28(36)37/h6-15,26H,5H2,1-4H3,(H,36,37)/p-1/b24-15-/t26-/m1/s1

Potential Energy
Epot(MMFF94)=63.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.064 g/mol
• logS: -9.35818
• SlogP: 4.9893
• Reactive groups: 0

Topological Properties

• Globularity: 0.151126
• Sterimol/B1: 2.8257
• Sterimol/B2: 3.84834
• Sterimol/B3: 7.70534
• Sterimol/B4: 10.2152
• Sterimol/L: 20.2316

Surface and Volume Properties

• Accessible surface: 886.028
• Positive charged surface: 493.244
• Negative charged surface: 392.784
• Volume: 528.5
• Hydrophobic surface: 682.262
• Hydrophilic surface: 203.766

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1
• Oprea's lead like rule: 0