MICROSOURCE-ZINC03875417

MMsINC code: MMs02188295

• Type: Ionized
• Formula: C₁₉H₁₇ClN₃O₅S-
• SMILES: Clc1ccccc1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)[O-]
• InChI: InChI=1/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14+,17-/m1/s1

Potential Energy
Epot(MMFF94)=78.2694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.88 g/mol
• logS: -5.7678
• SlogP: 1.21402
• Reactive groups: 0

Topological Properties

• Globularity: 0.156461
• Sterimol/B1: 2.76963
• Sterimol/B2: 4.07194
• Sterimol/B3: 4.56053
• Sterimol/B4: 8.97397
• Sterimol/L: 14.342

Surface and Volume Properties

• Accessible surface: 600.962
• Positive charged surface: 256.929
• Negative charged surface: 313.642
• Volume: 370
• Hydrophobic surface: 398.065
• Hydrophilic surface: 202.897

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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