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NCID-ZINC05023591
MMsINC code: MMs02429277
Type:
Neutral
Formula:
C
2
0
H
2
2
ClN
5
O
6
S
SMILES:
Clc1nc(N)c2ncn(c2n1)C1OC(C2OC(OC12)(C)C)COS(=O)(=O)c1ccc(cc1
)C
InChI:
InChI=1/C20H22ClN5O6S/c1-10-4-6-11(7-5-10)33(27,28)29-8-12-14-15(32-20(2,3)31-14)18(30-12)26-9-23-13-16(22)24-19(21)25-17(13)26/h4-7,9,12,14-15,18H,8H2,1-3H3,(H2,22,24,25)/t12-,14+,15+,18-/m1/s1
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Potential Energy
Epot(MMFF94)=104.006 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 495.944 g/mol
logS: -6.71434
SlogP: 2.28882
Reactive groups: 1
Topological Properties
Globularity: 0.224933
Sterimol/B1: 3.00982
Sterimol/B2: 3.46316
Sterimol/B3: 7.02789
Sterimol/B4: 8.56764
Sterimol/L: 17.1134
Surface and Volume Properties
Accessible surface: 717.721
Positive charged surface: 409.323
Negative charged surface: 308.398
Volume: 408.25
Hydrophobic surface: 461.98
Hydrophilic surface: 255.741
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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.