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ENAMINE-ZINC03312560

 MMsINC code: MMs01364868
Type: Neutral
Formula: C21H23N5O5S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c
c1
InChI:   InChI=1/C21H23N5O5S2/c1-3-26(4-2)33(30,31)19-10-6-16(7-11-19)20(27)24-17-8-12-18(13-9-17)32(28,29)25-21-22-14-5-15-23-21/h5-15H,3-4H2,1-2H3,(H,24,27)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.577 g/mol  logS: -5.08929  SlogP: 2.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339912  Sterimol/B1: 2.85448  Sterimol/B2: 3.23882  Sterimol/B3: 5.4815
  Sterimol/B4: 6.99376  Sterimol/L: 21.6463 
 
 Surface and Volume Properties
  Accessible surface: 729.063  Positive charged surface: 425.889  Negative charged surface: 303.174  Volume: 420.625
  Hydrophobic surface: 482.806  Hydrophilic surface: 246.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.