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PUBCHEM-ZINC02859653

 MMsINC code: MMs02943498
Type: Neutral
Formula: C19H22N6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)CCNC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.557 g/mol  logS: -5.56296  SlogP: 2.95091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207291  Sterimol/B1: 2.17624  Sterimol/B2: 3.27225  Sterimol/B3: 4.05219
  Sterimol/B4: 6.04548  Sterimol/L: 25.668 
 
 Surface and Volume Properties
  Accessible surface: 742.537  Positive charged surface: 448.794  Negative charged surface: 293.743  Volume: 392
  Hydrophobic surface: 553.227  Hydrophilic surface: 189.31
 
 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.