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PUBCHEM-ZINC02781013

 MMsINC code: MMs02924165
Type: Neutral
Formula: C16H19N5O2S
SMILES:   s1c2N=C(N(NC(=O)c3n(ncc3)CC)C(=O)c2cc1CCC)C
InChI:   InChI=1/C16H19N5O2S/c1-4-6-11-9-12-15(24-11)18-10(3)21(16(12)23)19-14(22)13-7-8-17-20(13)5-2/h7-9H,4-6H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.427 g/mol  logS: -3.95078  SlogP: 3.03407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533367  Sterimol/B1: 3.13451  Sterimol/B2: 3.43323  Sterimol/B3: 3.88796
  Sterimol/B4: 7.3202  Sterimol/L: 17.7011 
 
 Surface and Volume Properties
  Accessible surface: 601.097  Positive charged surface: 378.969  Negative charged surface: 222.128  Volume: 319.5
  Hydrophobic surface: 462.284  Hydrophilic surface: 138.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.