PUBCHEM-ZINC06021991

MMsINC code: MMs03497179

• Type: Neutral
• Formula: C₁₅H₂₇N₅O₃S₂
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)NCCNC(=O)C(N)CS
• InChI: InChI=1/C15H27N5O3S2/c16-9(7-24)14(22)18-6-5-17-12(21)4-2-1-3-11-13-10(8-25-11)19-15(23)20-13/h9-11,13,24H,1-8,16H2,(H,17,21)(H,18,22)(H2,19,20,23)/t9-,10-,11+,13+/m1/s1

Potential Energy
Epot(MMFF94)=70.4886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.545 g/mol
• logS: -2.40608
• SlogP: -0.7983
• Reactive groups: 1

Topological Properties

• Globularity: 0.0214042
• Sterimol/B1: 2.49779
• Sterimol/B2: 2.76114
• Sterimol/B3: 4.2931
• Sterimol/B4: 6.3822
• Sterimol/L: 22.3604

Surface and Volume Properties

• Accessible surface: 697.852
• Positive charged surface: 496.671
• Negative charged surface: 201.181
• Volume: 353.75
• Hydrophobic surface: 349.717
• Hydrophilic surface: 348.135

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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