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| SMILES: | s1ccnc1NC(=O)CSc1nc(N)c2c3CC[NH+](Cc3sc2n1)C |
| InChI: | InChI=1/C15H16N6OS3/c1-21-4-2-8-9(6-21)25-13-11(8)12(16)19-15(20-13)24-7-10(22)18-14-17-3-5-23-14/h3,5H,2,4,6-7H2,1H3,(H2,16,19,20)(H,17,18,22)/p+1 |
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Potential Energy Epot(MMFF94)=11.1966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.54 g/mol | logS: -5.8596 | SlogP: 1.29797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0228164 | Sterimol/B1: 3.18454 | Sterimol/B2: 3.55243 | Sterimol/B3: 3.58225 | |||
| Sterimol/B4: 5.32799 | Sterimol/L: 21.2253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.313 | Positive charged surface: 399.954 | Negative charged surface: 220.207 | Volume: 338 | |||
| Hydrophobic surface: 371.239 | Hydrophilic surface: 255.074 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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