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COMGENEX-ZINC06711445

 MMsINC code: MMs01191413
Type: Neutral
Formula: C23H27N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCCc1ncccc1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C23H27N5OS/c1-4-19-15-21(28(2)3)27-23(26-19)30-16-17-8-10-18(11-9-17)22(29)25-14-12-20-7-5-6-13-24-20/h5-11,13,15H,4,12,14,16H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.30289  SlogP: 4.03114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273735  Sterimol/B1: 2.26631  Sterimol/B2: 3.51591  Sterimol/B3: 4.52834
  Sterimol/B4: 9.24673  Sterimol/L: 23.4429 
 
 Surface and Volume Properties
  Accessible surface: 771.82  Positive charged surface: 535.863  Negative charged surface: 235.957  Volume: 421.5
  Hydrophobic surface: 634.893  Hydrophilic surface: 136.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.