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COMGENEX-ZINC04919980

 MMsINC code: MMs01168868
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(C)(C)C)Cc1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2S/c1-15-9-8-12-17(13-15)20-26-27-22(30-20)25-19(28)18(24-21(29)23(2,3)4)14-16-10-6-5-7-11-16/h5-13,18H,14H2,1-4H3,(H,24,29)(H,25,27,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=112.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -7.29937  SlogP: 4.22559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272482  Sterimol/B1: 2.88271  Sterimol/B2: 4.15608  Sterimol/B3: 4.28859
  Sterimol/B4: 8.0499  Sterimol/L: 19.9028 
 
 Surface and Volume Properties
  Accessible surface: 712.364  Positive charged surface: 403.4  Negative charged surface: 308.964  Volume: 406.375
  Hydrophobic surface: 567.994  Hydrophilic surface: 144.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.