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COMGENEX-ZINC04763433

 MMsINC code: MMs01158828
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc([N+](=O)[O-])cc1)CCCCC
InChI:   InChI=1/C17H20N4O4S/c1-2-3-4-10-20(12-15(22)19-17-18-9-11-26-17)16(23)13-5-7-14(8-6-13)21(24)25/h5-9,11H,2-4,10,12H2,1H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -5.24247  SlogP: 3.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560785  Sterimol/B1: 3.0023  Sterimol/B2: 3.71575  Sterimol/B3: 6.65229
  Sterimol/B4: 7.02163  Sterimol/L: 16.8324 
 
 Surface and Volume Properties
  Accessible surface: 636.619  Positive charged surface: 361.351  Negative charged surface: 275.268  Volume: 336.5
  Hydrophobic surface: 439.944  Hydrophilic surface: 196.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.