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ENAMINE-ZINC03424404

 MMsINC code: MMs01433634
Type: Neutral
Formula: C17H17N5O2S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1nnc(n1-c1ccccc1C)C
InChI:   InChI=1/C17H17N5O2S2/c1-10-5-3-4-6-13(10)22-11(2)20-21-17(22)26-9-14(23)19-16-12(15(18)24)7-8-25-16/h3-8H,9H2,1-2H3,(H2,18,24)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.488 g/mol  logS: -5.69071  SlogP: 2.77534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509566  Sterimol/B1: 2.21628  Sterimol/B2: 4.75817  Sterimol/B3: 5.30421
  Sterimol/B4: 6.19591  Sterimol/L: 16.9062 
 
 Surface and Volume Properties
  Accessible surface: 626.629  Positive charged surface: 333.015  Negative charged surface: 293.615  Volume: 340
  Hydrophobic surface: 429.53  Hydrophilic surface: 197.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.