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IFLAB-ZINC01917504

 MMsINC code: MMs01988171
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCCCC)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C17H18N4O3S2/c1-2-3-9-19-26(23,24)13-6-7-14-15(10-13)25-17(20-14)21-16(22)12-5-4-8-18-11-12/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.26576  SlogP: 3.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403656  Sterimol/B1: 2.54759  Sterimol/B2: 2.56566  Sterimol/B3: 4.79439
  Sterimol/B4: 8.48123  Sterimol/L: 20.241 
 
 Surface and Volume Properties
  Accessible surface: 640.676  Positive charged surface: 382.064  Negative charged surface: 258.612  Volume: 341.375
  Hydrophobic surface: 452.282  Hydrophilic surface: 188.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.