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COMGENEX-ZINC06722999

 MMsINC code: MMs01193672
Type: Neutral
Formula: C21H29N3O3S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)COC)ccc1N(C)C)C(CC)C
InChI:   InChI=1/C21H29N3O3S/c1-6-15(2)24(21(26)19-8-7-11-28-19)13-16-12-17(22-20(25)14-27-5)9-10-18(16)23(3)4/h7-12,15H,6,13-14H2,1-5H3,(H,22,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=270.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.12792  SlogP: 4.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16897  Sterimol/B1: 3.6801  Sterimol/B2: 4.23889  Sterimol/B3: 5.14806
  Sterimol/B4: 7.6225  Sterimol/L: 16.2618 
 
 Surface and Volume Properties
  Accessible surface: 627.102  Positive charged surface: 463.023  Negative charged surface: 164.078  Volume: 390
  Hydrophobic surface: 526.834  Hydrophilic surface: 100.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.