NCID-ZINC05850755

MMsINC code: MMs02507812

• Type: Neutral
• Formula: C₁₇H₂₁ClN₄O₈S
• SMILES: Clc1ccc(N(O)C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)cc1
• InChI: InChI=1/C17H21ClN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=104.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.894 g/mol
• logS: -3.28436
• SlogP: 0.2665
• Reactive groups: 0

Topological Properties

• Globularity: 0.059606
• Sterimol/B1: 3.01421
• Sterimol/B2: 3.26421
• Sterimol/B3: 4.80914
• Sterimol/B4: 11.1441
• Sterimol/L: 21.1285

Surface and Volume Properties

• Accessible surface: 765.978
• Positive charged surface: 418.97
• Negative charged surface: 347.008
• Volume: 393.125
• Hydrophobic surface: 358.382
• Hydrophilic surface: 407.596

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0