PUBCHEM-ZINC00744471

MMsINC code: MMs02735941

• Type: Neutral
• Formula: C₂₇H₃₇ClN₄O₄S
• SMILES: Clc1cc(NC(=O)N2CCN(CC2)C(=O)C(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)C(CC)C)ccc1
• InChI: InChI=1/C27H37ClN4O4S/c1-6-19(2)24(30-37(35,36)23-12-10-20(11-13-23)27(3,4)5)25(33)31-14-16-32(17-15-31)26(34)29-22-9-7-8-21(28)18-22/h7-13,18-19,24,30H,6,14-17H2,1-5H3,(H,29,34)/t19-,24+/m1/s1

Potential Energy
Epot(MMFF94)=115.77 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.136 g/mol
• logS: -7.16978
• SlogP: 4.7068
• Reactive groups: 0

Topological Properties

• Globularity: 0.137003
• Sterimol/B1: 2.36447
• Sterimol/B2: 3.43847
• Sterimol/B3: 7.10559
• Sterimol/B4: 11.3283
• Sterimol/L: 18.1989

Surface and Volume Properties

• Accessible surface: 802.561
• Positive charged surface: 460.189
• Negative charged surface: 342.372
• Volume: 512.25
• Hydrophobic surface: 605.838
• Hydrophilic surface: 196.723

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0