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| SMILES: | S(=O)([O-])(=[NH])c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C14H21N5O2S3/c15-24(20,21)12-8-6-11(7-9-12)17-14(23)19-18-13(22)16-10-4-2-1-3-5-10/h6-10H,1-5H2,(H6,15,16,17,18,19,20,21,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=29.6171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.545 g/mol | logS: -5.34618 | SlogP: 1.6564 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0903039 | Sterimol/B1: 3.78134 | Sterimol/B2: 4.20881 | Sterimol/B3: 5.48045 | |||
| Sterimol/B4: 6.50401 | Sterimol/L: 17.4977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.911 | Positive charged surface: 310.796 | Negative charged surface: 313.115 | Volume: 332.375 | |||
| Hydrophobic surface: 341.809 | Hydrophilic surface: 282.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 2 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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