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CHEMDIV-ZINC04101131

 MMsINC code: MMs00926075
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)NCCC)c1ccccc1
InChI:   InChI=1/C17H18N4O3S2/c1-2-11-18-17(22)15(12-7-4-3-5-8-12)21-26(23,24)14-10-6-9-13-16(14)20-25-19-13/h3-10,15,21H,2,11H2,1H3,(H,18,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.20206  SlogP: 2.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144604  Sterimol/B1: 4.31215  Sterimol/B2: 4.98276  Sterimol/B3: 5.34917
  Sterimol/B4: 5.36103  Sterimol/L: 15.558 
 
 Surface and Volume Properties
  Accessible surface: 585.7  Positive charged surface: 361.4  Negative charged surface: 224.301  Volume: 336.625
  Hydrophobic surface: 371.274  Hydrophilic surface: 214.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.