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| SMILES: | Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1cc(ccc 1C)C |
| InChI: | InChI=1/C24H27ClN4O3S2/c1-15-3-4-16(2)21(11-15)28-7-9-29(10-8-28)23(30)17-5-6-18(25)19(12-17)26-24-27-20-13-34(31,32)14-22(20)33-24/h3-6,11-12,20,22H,7-10,13-14H2,1-2H3,(H,26,27)/t20-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=190.72 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.09 g/mol | logS: -6.41784 | SlogP: 3.59954 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776072 | Sterimol/B1: 2.29807 | Sterimol/B2: 4.19182 | Sterimol/B3: 5.23885 | |||
| Sterimol/B4: 10.5987 | Sterimol/L: 17.9633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.999 | Positive charged surface: 439.686 | Negative charged surface: 340.314 | Volume: 457.875 | |||
| Hydrophobic surface: 601.651 | Hydrophilic surface: 178.348 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.