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| SMILES: | S(=O)(=O)(N)c1ccc(NC(=S)NCCCn2ncc(c2)C)cc1 |
| InChI: | InChI=1/C14H19N5O2S2/c1-11-9-17-19(10-11)8-2-7-16-14(22)18-12-3-5-13(6-4-12)23(15,20)21/h3-6,9-10H,2,7-8H2,1H3,(H2,15,20,21)(H2,16,18,22) |
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Potential Energy Epot(MMFF94)=52.2156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.471 g/mol | logS: -3.35807 | SlogP: 1.48202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197498 | Sterimol/B1: 2.55397 | Sterimol/B2: 3.43845 | Sterimol/B3: 4.18196 | |||
| Sterimol/B4: 4.2735 | Sterimol/L: 21.4666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.956 | Positive charged surface: 381.342 | Negative charged surface: 236.615 | Volume: 312.125 | |||
| Hydrophobic surface: 367.147 | Hydrophilic surface: 250.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
