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CHEMBLOCK-ZINC04786573

 MMsINC code: MMs00580384
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S1C2(N(N=C1NC(=O)Nc1ccccc1)C(=O)Nc1ccccc1)CCCCC2
InChI:   InChI=1/C21H23N5O2S/c27-18(22-16-10-4-1-5-11-16)24-19-25-26(21(29-19)14-8-3-9-15-21)20(28)23-17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,23,28)(H2,22,24,25,27)

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Potential Energy
Epot(MMFF94)=194.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -6.47763  SlogP: 5.0204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514305  Sterimol/B1: 3.65512  Sterimol/B2: 3.66926  Sterimol/B3: 5.77933
  Sterimol/B4: 7.27011  Sterimol/L: 16.8188 
 
 Surface and Volume Properties
  Accessible surface: 661.48  Positive charged surface: 406.356  Negative charged surface: 255.123  Volume: 373.5
  Hydrophobic surface: 537.999  Hydrophilic surface: 123.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.