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ENAMINE-ZINC06842593

 MMsINC code: MMs01703350
Type: Neutral
Formula: C17H22N6OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1nnnn1CCCC)N(C)C2=O
InChI:   InChI=1/C17H22N6OS2/c1-3-4-9-23-13(19-20-21-23)10-25-17-18-15-14(16(24)22(17)2)11-7-5-6-8-12(11)26-15/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.536 g/mol  logS: -4.67563  SlogP: 3.95274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724702  Sterimol/B1: 2.12607  Sterimol/B2: 3.07104  Sterimol/B3: 5.08444
  Sterimol/B4: 9.25566  Sterimol/L: 16.4712 
 
 Surface and Volume Properties
  Accessible surface: 644.185  Positive charged surface: 415.403  Negative charged surface: 194.966  Volume: 353.5
  Hydrophobic surface: 512.565  Hydrophilic surface: 131.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.