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IFLAB-ZINC04569633
MMsINC code: MMs02059891
Type:
Neutral
Formula:
C
1
9
H
2
3
N
3
O
4
S
2
SMILES:
s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCc1ccccc1C
InChI:
InChI=1/C19H23N3O4S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-8-4-10-22(16)28(25,26)17-9-5-11-27-17/h2-3,5-7,9,11,16H,4,8,10,12-13H2,1H3,(H,20,23)(H,21,24)/t16-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=74.0512 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 421.542 g/mol
logS: -4.40279
SlogP: 1.90862
Reactive groups: 0
Topological Properties
Globularity: 0.0682497
Sterimol/B1: 2.31243
Sterimol/B2: 5.24575
Sterimol/B3: 6.13052
Sterimol/B4: 6.41167
Sterimol/L: 17.7479
Surface and Volume Properties
Accessible surface: 674.013
Positive charged surface: 382.034
Negative charged surface: 291.979
Volume: 376
Hydrophobic surface: 525.585
Hydrophilic surface: 148.428
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.