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CHEMBLOCK-ZINC04182277

 MMsINC code: MMs00545584
Type: Neutral
Formula: C14H20N4O5S
SMILES:   S(=O)(=O)(N(C)C)c1cc([N+](=O)[O-])ccc1N1CCC(CC1)C(=O)N
InChI:   InChI=1/C14H20N4O5S/c1-16(2)24(22,23)13-9-11(18(20)21)3-4-12(13)17-7-5-10(6-8-17)14(15)19/h3-4,9-10H,5-8H2,1-2H3,(H2,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.403 g/mol  logS: -2.6035  SlogP: 0.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127577  Sterimol/B1: 3.08505  Sterimol/B2: 3.62292  Sterimol/B3: 4.10114
  Sterimol/B4: 7.51035  Sterimol/L: 15.4445 
 
 Surface and Volume Properties
  Accessible surface: 524.835  Positive charged surface: 323.315  Negative charged surface: 201.52  Volume: 302.125
  Hydrophobic surface: 286.79  Hydrophilic surface: 238.045
 
 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.