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CHEMDIV-ZINC02940782

 MMsINC code: MMs00895374
Type: Neutral
Formula: C22H25N5O3S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)N3CCN(CC3)Cc3ccccc3)C(=O)c2cc1C
InChI:   InChI=1/C22H25N5O3S/c1-16-11-18-21(31-16)24-15-27(22(18)30)14-19(28)23-12-20(29)26-9-7-25(8-10-26)13-17-5-3-2-4-6-17/h2-6,11,15H,7-10,12-14H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=93.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.54 g/mol  logS: -4.31392  SlogP: 1.89912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382918  Sterimol/B1: 2.86629  Sterimol/B2: 2.87846  Sterimol/B3: 4.76585
  Sterimol/B4: 8.21173  Sterimol/L: 21.8202 
 
 Surface and Volume Properties
  Accessible surface: 737.035  Positive charged surface: 475.519  Negative charged surface: 261.516  Volume: 409.125
  Hydrophobic surface: 574.333  Hydrophilic surface: 162.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00895375
CHEMDIV-ZINC02940782