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PUBCHEM-ZINC04214789
MMsINC code: MMs03102043
Type:
Neutral
Formula:
C
1
9
H
2
7
N
3
O
4
S
SMILES:
S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C12CC3(N)CC(C1)CC(C2)C3
InChI:
InChI=1/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18+,19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=129.922 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 393.508 g/mol
logS: -3.09589
SlogP: 0.9158
Reactive groups: 0
Topological Properties
Globularity: 0.110269
Sterimol/B1: 2.16173
Sterimol/B2: 3.58539
Sterimol/B3: 4.25131
Sterimol/B4: 6.82311
Sterimol/L: 15.4484
Surface and Volume Properties
Accessible surface: 590.699
Positive charged surface: 358.806
Negative charged surface: 197.357
Volume: 353.375
Hydrophobic surface: 326.386
Hydrophilic surface: 264.313
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.