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ENAMINE-ZINC03515684
MMsINC code: MMs01485922
Type:
Neutral
Formula:
C
2
7
H
2
5
N
3
O
6
S
2
SMILES:
S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)NC
c2occc2)cc1
InChI:
InChI=1/C27H25N3O6S2/c1-19-16-20-6-2-3-10-26(20)30(19)38(34,35)25-9-4-7-21(17-25)27(31)29-22-11-13-24(14-12-22)37(32,33)28-18-23-8-5-15-36-23/h2-15,17,19,28H,16,18H2,1H3,(H,29,31)/t19-/m1/s1
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Potential Energy
Epot(MMFF94)=95.718 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 551.644 g/mol
logS: -6.96082
SlogP: 4.41667
Reactive groups: 0
Topological Properties
Globularity: 0.063826
Sterimol/B1: 3.48189
Sterimol/B2: 3.71439
Sterimol/B3: 5.88048
Sterimol/B4: 6.01746
Sterimol/L: 23.5838
Surface and Volume Properties
Accessible surface: 821.575
Positive charged surface: 409.176
Negative charged surface: 412.399
Volume: 479.625
Hydrophobic surface: 618.528
Hydrophilic surface: 203.047
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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.