PUBCHEM-ZINC06524610

MMsINC code: MMs03782650

• Type: Neutral
• Formula: C₁₄H₁₈ClN₃O₄S₂
• SMILES: Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1C2CC(C1)CC2
• InChI: InChI=1/C14H18ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h5-9,14,17-18H,1-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1

Potential Energy
Epot(MMFF94)=14.0142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.9 g/mol
• logS: -4.59734
• SlogP: 1.4535
• Reactive groups: 0

Topological Properties

• Globularity: 0.102839
• Sterimol/B1: 2.57913
• Sterimol/B2: 3.22638
• Sterimol/B3: 4.85628
• Sterimol/B4: 6.53059
• Sterimol/L: 15.6889

Surface and Volume Properties

• Accessible surface: 536.989
• Positive charged surface: 288.658
• Negative charged surface: 248.331
• Volume: 305.125
• Hydrophobic surface: 314.5
• Hydrophilic surface: 222.489

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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