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NCID-ZINC05767303
MMsINC code: MMs02497175
Type:
Neutral
Formula:
C
1
7
H
2
2
N
4
O
6
S
SMILES:
S(C)c1nc(nn1C1OC(CO)C(O)C(O)C1O)NC(=O)c1ccc(cc1)C
InChI:
InChI=1/C17H22N4O6S/c1-8-3-5-9(6-4-8)14(26)18-16-19-17(28-2)21(20-16)15-13(25)12(24)11(23)10(7-22)27-15/h3-6,10-13,15,22-25H,7H2,1-2H3,(H,18,20,26)/t10-,11+,12+,13-,15-/m0/s1
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Potential Energy
Epot(MMFF94)=97.0177 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 410.451 g/mol
logS: -3.90823
SlogP: -0.37138
Reactive groups: 0
Topological Properties
Globularity: 0.0800284
Sterimol/B1: 2.92719
Sterimol/B2: 4.27111
Sterimol/B3: 5.34198
Sterimol/B4: 8.70749
Sterimol/L: 18.1457
Surface and Volume Properties
Accessible surface: 673.978
Positive charged surface: 433.311
Negative charged surface: 240.666
Volume: 358.625
Hydrophobic surface: 397.878
Hydrophilic surface: 276.1
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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
MMs02497176
NCID-ZINC05767303