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COMGENEX-ZINC04561854

 MMsINC code: MMs01146549
Type: Neutral
Formula: C21H26N2O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(CC)C)C(=O)C)c1ccccc1
InChI:   InChI=1/C21H26N2O2S/c1-4-15(2)23(16(3)24)14-20(25)22-12-10-19-18(11-13-26-19)21(22)17-8-6-5-7-9-17/h5-9,11,13,15,21H,4,10,12,14H2,1-3H3/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -4.11359  SlogP: 3.96467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172811  Sterimol/B1: 3.99229  Sterimol/B2: 4.01399  Sterimol/B3: 4.57266
  Sterimol/B4: 7.68535  Sterimol/L: 14.6727 
 
 Surface and Volume Properties
  Accessible surface: 599.39  Positive charged surface: 365.061  Negative charged surface: 234.329  Volume: 366.625
  Hydrophobic surface: 530.055  Hydrophilic surface: 69.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.