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| SMILES: | S(C)c1cc(NC(=O)NC2CCN(C(=O)CSC)C2C(=O)N2CCCC2C(=O)N)ccc1 |
| InChI: | InChI=1/C21H29N5O4S2/c1-31-12-17(27)26-10-8-15(18(26)20(29)25-9-4-7-16(25)19(22)28)24-21(30)23-13-5-3-6-14(11-13)32-2/h3,5-6,11,15-16,18H,4,7-10,12H2,1-2H3,(H2,22,28)(H2,23,24,30)/t15-,16+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.626 g/mol | logS: -4.75618 | SlogP: 1.3388 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0799421 | Sterimol/B1: 2.36072 | Sterimol/B2: 3.58496 | Sterimol/B3: 4.58978 | |||
| Sterimol/B4: 10.0489 | Sterimol/L: 20.624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.422 | Positive charged surface: 484.394 | Negative charged surface: 283.028 | Volume: 436.625 | |||
| Hydrophobic surface: 521.373 | Hydrophilic surface: 246.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.