CHEMDIV-ZINC04931197

MMsINC code: MMs00970063

• Type: Neutral
• Formula: C₁₆H₁₉ClN₄O₃S
• SMILES: Clc1cc(NC(=O)C2CCCN(S(=O)(=O)c3nc[nH]c3)C2)c(cc1)C
• InChI: InChI=1/C16H19ClN4O3S/c1-11-4-5-13(17)7-14(11)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=74.9215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.872 g/mol
• logS: -3.41397
• SlogP: 2.41092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631391
• Sterimol/B1: 3.12807
• Sterimol/B2: 3.35482
• Sterimol/B3: 4.77655
• Sterimol/B4: 7.37517
• Sterimol/L: 17.2654

Surface and Volume Properties

• Accessible surface: 607.659
• Positive charged surface: 355.305
• Negative charged surface: 252.354
• Volume: 327
• Hydrophobic surface: 468.483
• Hydrophilic surface: 139.176

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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