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COMGENEX-ZINC06802058

 MMsINC code: MMs01211481
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C21H28N4O2S/c1-4-17-12-19(25(2)3)24-21(23-17)28-14-15-7-9-16(10-8-15)20(26)22-13-18-6-5-11-27-18/h7-10,12,18H,4-6,11,13-14H2,1-3H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.27376  SlogP: 3.57247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400706  Sterimol/B1: 2.21438  Sterimol/B2: 3.94303  Sterimol/B3: 4.94523
  Sterimol/B4: 8.93826  Sterimol/L: 21.3939 
 
 Surface and Volume Properties
  Accessible surface: 733.071  Positive charged surface: 535.557  Negative charged surface: 197.514  Volume: 398.375
  Hydrophobic surface: 595.01  Hydrophilic surface: 138.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.