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IFLAB-ZINC04305507

 MMsINC code: MMs02038458
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H19N3O3S/c25-21(16-7-9-17(10-8-16)24(26)27)22-14-19(20-6-3-13-28-20)23-12-11-15-4-1-2-5-18(15)23/h1-10,13,19H,11-12,14H2,(H,22,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=187.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.80143  SlogP: 4.28557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137048  Sterimol/B1: 2.35888  Sterimol/B2: 3.87692  Sterimol/B3: 4.99584
  Sterimol/B4: 7.98849  Sterimol/L: 17.3519 
 
 Surface and Volume Properties
  Accessible surface: 608.542  Positive charged surface: 317.877  Negative charged surface: 290.665  Volume: 355.75
  Hydrophobic surface: 482.122  Hydrophilic surface: 126.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.