NCID-ZINC01606388

MMsINC code: MMs02258359

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₄S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NNC(=O)C(N)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C21H26N4O4S/c1-15-9-11-17(12-10-15)30(28,29)25-13-5-8-19(25)21(27)24-23-20(26)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14,22H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=116.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.529 g/mol
• logS: -4.30253
• SlogP: 0.86549
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645981
• Sterimol/B1: 2.32124
• Sterimol/B2: 3.55137
• Sterimol/B3: 4.98042
• Sterimol/B4: 9.85003
• Sterimol/L: 20.1886

Surface and Volume Properties

• Accessible surface: 716.262
• Positive charged surface: 423.974
• Negative charged surface: 292.288
• Volume: 396.375
• Hydrophobic surface: 548.916
• Hydrophilic surface: 167.346

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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