NCID-ZINC05410770

MMsINC code: MMs02460057

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₆S₂
• SMILES: S(=O)(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)CS(=O)C
• InChI: InChI=1/C13H19N3O6S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=39.2257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.442 g/mol
• logS: -1.43145
• SlogP: -1.7822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708095
• Sterimol/B1: 2.17758
• Sterimol/B2: 5.04318
• Sterimol/B3: 5.45071
• Sterimol/B4: 5.88001
• Sterimol/L: 17.4319

Surface and Volume Properties

• Accessible surface: 623.515
• Positive charged surface: 387.577
• Negative charged surface: 235.938
• Volume: 313.125
• Hydrophobic surface: 329.934
• Hydrophilic surface: 293.581

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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