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COMGENEX-ZINC04590819

 MMsINC code: MMs01150577
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCN(CC1)C(=O)C)Cc1ccccc1
InChI:   InChI=1/C20H25N5O2S/c1-15(26)23-10-12-24(13-11-23)19(27)17-8-5-9-25(17)20-21-18(22-28-20)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=165.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -3.72699  SlogP: 1.78837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115945  Sterimol/B1: 3.8037  Sterimol/B2: 4.25283  Sterimol/B3: 4.79683
  Sterimol/B4: 7.89183  Sterimol/L: 15.7943 
 
 Surface and Volume Properties
  Accessible surface: 643.905  Positive charged surface: 467.431  Negative charged surface: 176.473  Volume: 375.5
  Hydrophobic surface: 553.71  Hydrophilic surface: 90.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.