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COMGENEX-ZINC06722998

 MMsINC code: MMs01193671
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-/m1/s1

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Potential Energy
Epot(MMFF94)=349.851 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: 0.164869  Sterimol/B1: 2.02518  Sterimol/B2: 2.16658  Sterimol/B3: 7.2533
  Sterimol/B4: 8.87243  Sterimol/L: 17.0964 
 
 Surface and Volume Properties
  Accessible surface: 650.028  Positive charged surface: 477.682  Negative charged surface: 172.346  Volume: 389.25
  Hydrophobic surface: 536.292  Hydrophilic surface: 113.736
 
 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.