PUBCHEM-ZINC05762664

MMsINC code: MMs03376061

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₃S
• SMILES: S1C2N(C(C(=O)NCCCN(C)C)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
• InChI: InChI=1/C21H30N4O3S/c1-21(2)17(18(27)22-11-8-12-24(3)4)25-19(28)16(20(25)29-21)23-15(26)13-14-9-6-5-7-10-14/h5-7,9-10,16-17,20H,8,11-13H2,1-4H3,(H,22,27)(H,23,26)/t16-,17+,20-/m1/s1

Potential Energy
Epot(MMFF94)=146.852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.562 g/mol
• logS: -3.756
• SlogP: 0.84407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518511
• Sterimol/B1: 2.24738
• Sterimol/B2: 4.03816
• Sterimol/B3: 6.31601
• Sterimol/B4: 6.98258
• Sterimol/L: 21.7553

Surface and Volume Properties

• Accessible surface: 737.92
• Positive charged surface: 472.366
• Negative charged surface: 231.018
• Volume: 407.125
• Hydrophobic surface: 561.505
• Hydrophilic surface: 176.415

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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