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IFLAB-ZINC02712421
MMsINC code: MMs01999398
Type:
Neutral
Formula:
C
2
0
H
1
9
N
5
O
3
S
2
SMILES:
s1cccc1C(=O)Nc1c(nc(SCC(=O)N2CCCc3c2cccc3)nc1O)N
InChI:
InChI=1/C20H19N5O3S2/c21-17-16(22-18(27)14-8-4-10-29-14)19(28)24-20(23-17)30-11-15(26)25-9-3-6-12-5-1-2-7-13(12)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,27)(H3,21,23,24,28)
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Potential Energy
Epot(MMFF94)=103.253 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 441.536 g/mol
logS: -5.94507
SlogP: 3.14967
Reactive groups: 0
Topological Properties
Globularity: 0.0187449
Sterimol/B1: 2.58412
Sterimol/B2: 4.09873
Sterimol/B3: 4.97655
Sterimol/B4: 5.27911
Sterimol/L: 22.1768
Surface and Volume Properties
Accessible surface: 696.338
Positive charged surface: 398.692
Negative charged surface: 297.646
Volume: 382
Hydrophobic surface: 458.221
Hydrophilic surface: 238.117
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 0
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.