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COMGENEX-ZINC04528013

 MMsINC code: MMs01145679
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)N1CC(N(CC1)C(=O)NCC)C
InChI:   InChI=1/C23H28N4O2S/c1-4-24-23(29)26-11-10-25(14-17(26)3)21(28)20-13-18-9-12-30-22(18)27(20)15-19-8-6-5-7-16(19)2/h5-9,12-13,17H,4,10-11,14-15H2,1-3H3,(H,24,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.13298  SlogP: 4.20172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145571  Sterimol/B1: 2.91217  Sterimol/B2: 4.86796  Sterimol/B3: 6.43245
  Sterimol/B4: 6.56558  Sterimol/L: 17.1837 
 
 Surface and Volume Properties
  Accessible surface: 677.772  Positive charged surface: 433.758  Negative charged surface: 238.311  Volume: 409.25
  Hydrophobic surface: 575.738  Hydrophilic surface: 102.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.