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CHEMBRIDGE-ZINC01124125

 MMsINC code: MMs00665355
Type: Neutral
Formula: C20H21N3O5S
SMILES:   s1c2c(CCC2)c(C(=O)NCC2OCCC2)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H21N3O5S/c24-18(13-6-1-2-8-15(13)23(26)27)22-20-17(14-7-3-9-16(14)29-20)19(25)21-11-12-5-4-10-28-12/h1-2,6,8,12H,3-5,7,9-11H2,(H,21,25)(H,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=127.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.52485  SlogP: 3.30604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117473  Sterimol/B1: 2.47433  Sterimol/B2: 4.04815  Sterimol/B3: 6.55289
  Sterimol/B4: 9.53423  Sterimol/L: 15.174 
 
 Surface and Volume Properties
  Accessible surface: 685.81  Positive charged surface: 428.253  Negative charged surface: 257.557  Volume: 366.25
  Hydrophobic surface: 547.687  Hydrophilic surface: 138.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.