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COMGENEX-ZINC06869015

 MMsINC code: MMs01217441
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N(CC)CC
InChI:   InChI=1/C21H30N4O2S/c1-6-25(7-2)19-15(3)16(4)23-21(24-19)28-14-17-9-8-10-18(13-17)20(26)22-11-12-27-5/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=90.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -5.3345  SlogP: 3.87454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577941  Sterimol/B1: 2.55544  Sterimol/B2: 5.15972  Sterimol/B3: 5.57051
  Sterimol/B4: 6.61556  Sterimol/L: 21.4452 
 
 Surface and Volume Properties
  Accessible surface: 745.265  Positive charged surface: 535.294  Negative charged surface: 209.971  Volume: 407.5
  Hydrophobic surface: 593.15  Hydrophilic surface: 152.115
 
 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.