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PUBCHEM-ZINC06462098
MMsINC code: MMs03748812
Type:
Neutral
Formula:
C
2
5
H
3
1
N
5
O
4
S
2
SMILES:
s1cccc1CN(C(C(=O)NC(CC)(C)C)c1ccc(OCC)cc1)C(=O)c1snc(C(=O)N)
c1N
InChI:
InChI=1/C25H31N5O4S2/c1-5-25(3,4)28-23(32)20(15-9-11-16(12-10-15)34-6-2)30(14-17-8-7-13-35-17)24(33)21-18(26)19(22(27)31)29-36-21/h7-13,20H,5-6,14,26H2,1-4H3,(H2,27,31)(H,28,32)/t20-/m1/s1
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Potential Energy
Epot(MMFF94)=212.026 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 529.686 g/mol
logS: -5.48134
SlogP: 4.3348
Reactive groups: 0
Topological Properties
Globularity: 0.102045
Sterimol/B1: 2.85269
Sterimol/B2: 3.47283
Sterimol/B3: 4.91944
Sterimol/B4: 11.9402
Sterimol/L: 17.8017
Surface and Volume Properties
Accessible surface: 777.417
Positive charged surface: 502.377
Negative charged surface: 275.039
Volume: 480.5
Hydrophobic surface: 504.676
Hydrophilic surface: 272.741
Pharmacophoric Properties
Hydrogen bond donors: 3
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.