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| SMILES: | Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)([O-])=[NH])C(C(CC)C)C |
| InChI: | InChI=1/C13H19ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H-,15,18,19)/q-1/t7-,8+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.42857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.897 g/mol | logS: -4.31059 | SlogP: 2.0237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132953 | Sterimol/B1: 2.10435 | Sterimol/B2: 2.76613 | Sterimol/B3: 4.53229 | |||
| Sterimol/B4: 7.98964 | Sterimol/L: 14.1369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.832 | Positive charged surface: 253.719 | Negative charged surface: 300.112 | Volume: 312 | |||
| Hydrophobic surface: 299.477 | Hydrophilic surface: 254.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 3 | 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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