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PUBCHEM-ZINC02937612
MMsINC code: MMs02962691
Type:
Neutral
Formula:
C
1
6
H
1
5
F
6
N
5
O
4
S
SMILES:
S(=O)(=O)(Nc1ncccn1)c1ccc(NC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F)cc
1
InChI:
InChI=1/C16H15F6N5O4S/c1-2-31-13(28)26-14(15(17,18)19,16(20,21)22)25-10-4-6-11(7-5-10)32(29,30)27-12-23-8-3-9-24-12/h3-9,25H,2H2,1H3,(H,26,28)(H,23,24,27)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.1447 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 487.381 g/mol
logS: -5.14632
SlogP: 4.0961
Reactive groups: 0
Topological Properties
Globularity: 0.148934
Sterimol/B1: 2.22716
Sterimol/B2: 3.34054
Sterimol/B3: 4.32374
Sterimol/B4: 10.5128
Sterimol/L: 14.3985
Surface and Volume Properties
Accessible surface: 593.097
Positive charged surface: 285.543
Negative charged surface: 307.554
Volume: 352.625
Hydrophobic surface: 265.397
Hydrophilic surface: 327.7
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: 0
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Ions/Tautomers related molecules
: no related molecules available.