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COMGENEX-ZINC06765332

 MMsINC code: MMs01200803
Type: Neutral
Formula: C23H32N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C23H32N4O2S/c1-4-11-27(3)21-14-19(5-2)25-23(26-21)30-16-17-8-6-9-18(13-17)22(28)24-15-20-10-7-12-29-20/h6,8-9,13-14,20H,4-5,7,10-12,15-16H2,1-3H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -5.80274  SlogP: 4.35267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505759  Sterimol/B1: 2.69265  Sterimol/B2: 4.02807  Sterimol/B3: 6.68967
  Sterimol/B4: 6.72938  Sterimol/L: 23.9312 
 
 Surface and Volume Properties
  Accessible surface: 797.473  Positive charged surface: 572.309  Negative charged surface: 225.165  Volume: 433.75
  Hydrophobic surface: 629.736  Hydrophilic surface: 167.737
 
 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.