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CHEMSTAR-ZINC04511044

 MMsINC code: MMs01113795
Type: Neutral
Formula: C17H15N5O3S
SMILES:   s1c(nnc1NC(=O)c1ccccc1C)CC(=O)N\N=C\c1occc1
InChI:   InChI=1/C17H15N5O3S/c1-11-5-2-3-7-13(11)16(24)19-17-22-21-15(26-17)9-14(23)20-18-10-12-6-4-8-25-12/h2-8,10H,9H2,1H3,(H,20,23)(H,19,22,24)/b18-10+

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Potential Energy
Epot(MMFF94)=104.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.405 g/mol  logS: -5.56513  SlogP: 2.38459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411877  Sterimol/B1: 2.07094  Sterimol/B2: 4.37341  Sterimol/B3: 5.34508
  Sterimol/B4: 6.4131  Sterimol/L: 21.936 
 
 Surface and Volume Properties
  Accessible surface: 644.788  Positive charged surface: 340.844  Negative charged surface: 303.944  Volume: 327.5
  Hydrophobic surface: 470.144  Hydrophilic surface: 174.644
 
 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.