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IFLAB-ZINC04942201

 MMsINC code: MMs02069340
Type: Neutral
Formula: C18H15N5O3S2
SMILES:   s1c2c(nc1NC(=O)CSc1c3c(ncc1)N(C)C(=O)N(C)C3=O)cccc2
InChI:   InChI=1/C18H15N5O3S2/c1-22-15-14(16(25)23(2)18(22)26)12(7-8-19-15)27-9-13(24)21-17-20-10-5-3-4-6-11(10)28-17/h3-8H,9H2,1-2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.482 g/mol  logS: -5.08372  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00359412  Sterimol/B1: 2.51076  Sterimol/B2: 2.51291  Sterimol/B3: 4.20549
  Sterimol/B4: 6.43532  Sterimol/L: 20.7396 
 
 Surface and Volume Properties
  Accessible surface: 642.244  Positive charged surface: 425.348  Negative charged surface: 216.896  Volume: 351.125
  Hydrophobic surface: 456.312  Hydrophilic surface: 185.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.