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CHEMBRIDGE-ZINC02837797

 MMsINC code: MMs00723311
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2CC(CCc2c2c1ncnc2N1CCN(CC1)Cc1cc2OCOc2cc1)C
InChI:   InChI=1/C23H26N4O2S/c1-15-2-4-17-20(10-15)30-23-21(17)22(24-13-25-23)27-8-6-26(7-9-27)12-16-3-5-18-19(11-16)29-14-28-18/h3,5,11,13,15H,2,4,6-10,12,14H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.1651  SlogP: 4.13334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694582  Sterimol/B1: 2.3161  Sterimol/B2: 3.86168  Sterimol/B3: 4.5032
  Sterimol/B4: 9.73749  Sterimol/L: 19.0864 
 
 Surface and Volume Properties
  Accessible surface: 675.678  Positive charged surface: 493.25  Negative charged surface: 178.31  Volume: 398
  Hydrophobic surface: 516.274  Hydrophilic surface: 159.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00723312
CHEMBRIDGE-ZINC02837797