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CHEMBRIDGE-ZINC01102096

 MMsINC code: MMs00660487
Type: Neutral
Formula: C25H25N5O3S
SMILES:   s1c2nc3CC(CC(=O)c3cc2c(N)c1C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
)(C)C
InChI:   InChI=1/C25H25N5O3S/c1-13-20(24(33)30(29(13)4)14-8-6-5-7-9-14)28-22(32)21-19(26)16-10-15-17(27-23(16)34-21)11-25(2,3)12-18(15)31/h5-10H,11-12,26H2,1-4H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=165.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.573 g/mol  logS: -6.62386  SlogP: 3.88847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281834  Sterimol/B1: 2.25125  Sterimol/B2: 2.61626  Sterimol/B3: 4.52623
  Sterimol/B4: 8.52765  Sterimol/L: 22.2587 
 
 Surface and Volume Properties
  Accessible surface: 745.391  Positive charged surface: 440.155  Negative charged surface: 299.737  Volume: 435.375
  Hydrophobic surface: 550.872  Hydrophilic surface: 194.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.