NCID-ZINC01582262

MMsINC code: MMs02239373

• Type: Neutral
• Formula: C₁₂H₁₆ClN₃O₄S₃
• SMILES: Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CSCC=C
• InChI: InChI=1/C12H16ClN3O4S3/c1-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16(12)2/h3,5-6,12,15H,1,4,7H2,2H3,(H2,14,17,18)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=5.6995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.928 g/mol
• logS: -3.57348
• SlogP: 1.2787
• Reactive groups: 0

Topological Properties

• Globularity: 0.138627
• Sterimol/B1: 2.09454
• Sterimol/B2: 4.00544
• Sterimol/B3: 4.23764
• Sterimol/B4: 10.2341
• Sterimol/L: 14.4129

Surface and Volume Properties

• Accessible surface: 582.587
• Positive charged surface: 303.3
• Negative charged surface: 279.287
• Volume: 310.375
• Hydrophobic surface: 303.349
• Hydrophilic surface: 279.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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