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ENAMINE-ZINC06079353

 MMsINC code: MMs01653087
Type: Neutral
Formula: C15H20N4O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([N+](=O)[O-])c(NNC(=O)C2CCC2)cc1
InChI:   InChI=1/C15H20N4O5S/c20-15(11-4-3-5-11)17-16-13-7-6-12(10-14(13)19(21)22)25(23,24)18-8-1-2-9-18/h6-7,10-11,16H,1-5,8-9H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.414 g/mol  logS: -3.36451  SlogP: 1.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634753  Sterimol/B1: 3.29197  Sterimol/B2: 3.33001  Sterimol/B3: 5.04793
  Sterimol/B4: 6.29819  Sterimol/L: 17.8577 
 
 Surface and Volume Properties
  Accessible surface: 600.295  Positive charged surface: 221.104  Negative charged surface: 209.416  Volume: 314.625
  Hydrophobic surface: 421.264  Hydrophilic surface: 179.031
 
 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.