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ANALYTICONDISCOVERY-ZINC04147964
MMsINC code: MMs00029227
Type:
Neutral
Formula:
C
1
9
H
2
9
N
5
O
6
S
SMILES:
S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1cccnc1)C(OC)=O)C
InChI:
InChI=1/C19H29N5O6S/c1-13(2)21-19(27)24-9-8-23(31(4,28)29)12-16(24)17(25)22-15(18(26)30-3)10-14-6-5-7-20-11-14/h5-7,11,13,15-16H,8-10,12H2,1-4H3,(H,21,27)(H,22,25)/t15-,16+/m1/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=124.713 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 455.536 g/mol
logS: -1.33761
SlogP: -0.65433
Reactive groups: 0
Topological Properties
Globularity: 0.0978701
Sterimol/B1: 2.00107
Sterimol/B2: 5.19883
Sterimol/B3: 6.0934
Sterimol/B4: 10.1403
Sterimol/L: 15.6473
Surface and Volume Properties
Accessible surface: 713.351
Positive charged surface: 509.591
Negative charged surface: 203.76
Volume: 410.875
Hydrophobic surface: 546.857
Hydrophilic surface: 166.494
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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.