SIAL-ZINC00642979

MMsINC code: MMs03913648

• Type: Neutral
• Formula: C₁₄H₁₆ClN₃O₄S₂
• SMILES: Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1C2CC(C1)C=C2
• InChI: InChI=1/C14H16ClN3O4S2/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/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14+/m1/s1

Potential Energy
Epot(MMFF94)=9.78376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.884 g/mol
• logS: -3.43302
• SlogP: 1.2295
• Reactive groups: 0

Topological Properties

• Globularity: 0.110851
• Sterimol/B1: 2.62029
• Sterimol/B2: 3.32047
• Sterimol/B3: 4.7383
• Sterimol/B4: 6.56754
• Sterimol/L: 15.3302

Surface and Volume Properties

• Accessible surface: 535.755
• Positive charged surface: 280.419
• Negative charged surface: 255.336
• Volume: 300.625
• Hydrophobic surface: 284.767
• Hydrophilic surface: 250.988

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