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CHEMBRIDGE-ZINC04811241

 MMsINC code: MMs00789776
Type: Neutral
Formula: C19H20N4O5S
SMILES:   s1c2c(CCC2)c(C(=O)N)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C19H20N4O5S/c20-17(24)16-12-2-1-3-15(12)29-19(16)21-18(25)13-10-11(23(26)27)4-5-14(13)22-6-8-28-9-7-22/h4-5,10H,1-3,6-9H2,(H2,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=195.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -5.15471  SlogP: 2.33274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560531  Sterimol/B1: 3.40217  Sterimol/B2: 3.8049  Sterimol/B3: 4.58439
  Sterimol/B4: 7.78916  Sterimol/L: 15.1523 
 
 Surface and Volume Properties
  Accessible surface: 648.599  Positive charged surface: 417.634  Negative charged surface: 230.965  Volume: 358.5
  Hydrophobic surface: 430.768  Hydrophilic surface: 217.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.