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COMGENEX-ZINC04462271

 MMsINC code: MMs01141078
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CCC)CCOC)c1ccccc1C
InChI:   InChI=1/C23H30N2O3S/c1-4-7-21(26)24(13-14-28-3)16-22(27)25-12-10-20-19(11-15-29-20)23(25)18-9-6-5-8-17(18)2/h5-6,8-9,11,15,23H,4,7,10,12-14,16H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.59095  SlogP: 3.90119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188905  Sterimol/B1: 2.15241  Sterimol/B2: 4.0384  Sterimol/B3: 5.29384
  Sterimol/B4: 10.1705  Sterimol/L: 14.0465 
 
 Surface and Volume Properties
  Accessible surface: 689.679  Positive charged surface: 469.544  Negative charged surface: 220.135  Volume: 412.375
  Hydrophobic surface: 632.739  Hydrophilic surface: 56.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.