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PUBCHEM-ZINC00326536

 MMsINC code: MMs02655123
Type: Neutral
Formula: C14H22N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)N(C)C)C1CCCCC1
InChI:   InChI=1/C14H22N4O2S/c1-17(2)14(20)18(11-6-4-3-5-7-11)10-12(19)16-13-15-8-9-21-13/h8-9,11H,3-7,10H2,1-2H3,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -2.33129  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142027  Sterimol/B1: 2.35369  Sterimol/B2: 2.44083  Sterimol/B3: 4.9324
  Sterimol/B4: 7.71068  Sterimol/L: 15.2833 
 
 Surface and Volume Properties
  Accessible surface: 535.841  Positive charged surface: 406.351  Negative charged surface: 129.491  Volume: 290.625
  Hydrophobic surface: 460.669  Hydrophilic surface: 75.172
 
 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.