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CHEMDIV-ZINC06920287

 MMsINC code: MMs01063356
Type: Neutral
Formula: C21H28N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H28N4O3S/c26-21(24-12-8-19(9-13-24)14-18-6-2-1-3-7-18)16-23-15-20(22-17-23)29(27,28)25-10-4-5-11-25/h1-3,6-7,15,17,19H,4-5,8-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.49842  SlogP: 2.41527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037724  Sterimol/B1: 2.8918  Sterimol/B2: 3.55794  Sterimol/B3: 4.68308
  Sterimol/B4: 6.89948  Sterimol/L: 21.6165 
 
 Surface and Volume Properties
  Accessible surface: 704.768  Positive charged surface: 490.459  Negative charged surface: 214.309  Volume: 396.375
  Hydrophobic surface: 597.264  Hydrophilic surface: 107.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.