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COMGENEX-ZINC06696740

 MMsINC code: MMs01188572
Type: Neutral
Formula: C21H28N4OS
SMILES:   S1c2cc(ccc2-n2c1nc(C(C)(C)C)c2CN1CCN(CC1)C(=O)C)C
InChI:   InChI=1/C21H28N4OS/c1-14-6-7-16-18(12-14)27-20-22-19(21(3,4)5)17(25(16)20)13-23-8-10-24(11-9-23)15(2)26/h6-7,12H,8-11,13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -4.55253  SlogP: 3.87332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135388  Sterimol/B1: 3.21901  Sterimol/B2: 4.15608  Sterimol/B3: 4.18693
  Sterimol/B4: 9.41675  Sterimol/L: 14.6726 
 
 Surface and Volume Properties
  Accessible surface: 624.482  Positive charged surface: 398.051  Negative charged surface: 226.431  Volume: 377
  Hydrophobic surface: 510.629  Hydrophilic surface: 113.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01188573
COMGENEX-ZINC06696740