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| SMILES: | S1CC2NC(=O)NC2C1CCCCC(=O)NCCSSCCC(=O)[O-] |
| InChI: | InChI=1/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/p-1/t10-,11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=0.358253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.572 g/mol | logS: -3.78758 | SlogP: 0.3498 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0373265 | Sterimol/B1: 2.54453 | Sterimol/B2: 3.12416 | Sterimol/B3: 5.7216 | |||
| Sterimol/B4: 6.12004 | Sterimol/L: 22.4125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.498 | Positive charged surface: 442.003 | Negative charged surface: 250.495 | Volume: 362.25 | |||
| Hydrophobic surface: 335.588 | Hydrophilic surface: 356.91 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
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