ANALYTICONDISCOVERY-ZINC03839140

MMsINC code: MMs00026410

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₄S
• SMILES: s1cccc1CC(NC(=O)C1N(CCC1NC(=O)NCC=C)C(=O)C=C(C)C)C(=O)N
• InChI: InChI=1/C21H29N5O4S/c1-4-8-23-21(30)25-15-7-9-26(17(27)11-13(2)3)18(15)20(29)24-16(19(22)28)12-14-6-5-10-31-14/h4-6,10-11,15-16,18H,1,7-9,12H2,2-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=64.3471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.56 g/mol
• logS: -3.76195
• SlogP: 0.68157
• Reactive groups: 1

Topological Properties

• Globularity: 0.181575
• Sterimol/B1: 4.14269
• Sterimol/B2: 4.57068
• Sterimol/B3: 6.70483
• Sterimol/B4: 8.27613
• Sterimol/L: 18.2008

Surface and Volume Properties

• Accessible surface: 756.771
• Positive charged surface: 477.262
• Negative charged surface: 279.509
• Volume: 422.125
• Hydrophobic surface: 524.644
• Hydrophilic surface: 232.127

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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