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COMGENEX-ZINC04883203

 MMsINC code: MMs01166075
Type: Neutral
Formula: C17H20N4O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])ccc1)CCCCC
InChI:   InChI=1/C17H20N4O4S/c1-2-3-4-9-20(12-15(22)19-17-18-8-10-26-17)16(23)13-6-5-7-14(11-13)21(24)25/h5-8,10-11H,2-4,9,12H2,1H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=94.7325 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: 0.0601924  Sterimol/B1: 3.06545  Sterimol/B2: 3.68257  Sterimol/B3: 6.2595
  Sterimol/B4: 8.62003  Sterimol/L: 15.4068 
 
 Surface and Volume Properties
  Accessible surface: 635.993  Positive charged surface: 361.569  Negative charged surface: 274.423  Volume: 336.625
  Hydrophobic surface: 439.941  Hydrophilic surface: 196.052
 
 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.