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NCID-ZINC01735873

 MMsINC code: MMs02357637
Type: Neutral
Formula: C16H22N4S2
SMILES:   S(Cc1cc(C)c(cc1C)CSC=1NCCN=1)C=1NCCN=1
InChI:   InChI=1/C16H22N4S2/c1-11-7-14(10-22-16-19-5-6-20-16)12(2)8-13(11)9-21-15-17-3-4-18-15/h7-8H,3-6,9-10H2,1-2H3,(H,17,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.512 g/mol  logS: -5.20788  SlogP: 3.22104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350077  Sterimol/B1: 2.30093  Sterimol/B2: 3.52032  Sterimol/B3: 3.57644
  Sterimol/B4: 7.25407  Sterimol/L: 19.6008 
 
 Surface and Volume Properties
  Accessible surface: 615.378  Positive charged surface: 459.834  Negative charged surface: 155.544  Volume: 322.75
  Hydrophobic surface: 425.032  Hydrophilic surface: 190.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.