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CHEMDIV-ZINC06807238

 MMsINC code: MMs01034722
Type: Neutral
Formula: C20H23N5O2S
SMILES:   S1C=2N(N=C1N1CCCC1C(=O)Nc1ccc(cc1)C(C)C)C(=O)C=C(N=2)C
InChI:   InChI=1/C20H23N5O2S/c1-12(2)14-6-8-15(9-7-14)22-18(27)16-5-4-10-24(16)20-23-25-17(26)11-13(3)21-19(25)28-20/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,22,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -5.85014  SlogP: 3.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651514  Sterimol/B1: 2.237  Sterimol/B2: 3.47222  Sterimol/B3: 4.29559
  Sterimol/B4: 12.0123  Sterimol/L: 15.6692 
 
 Surface and Volume Properties
  Accessible surface: 669.311  Positive charged surface: 429.879  Negative charged surface: 239.431  Volume: 371.25
  Hydrophobic surface: 483.622  Hydrophilic surface: 185.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.