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COMGENEX-ZINC04459422

 MMsINC code: MMs01140457
Type: Neutral
Formula: C24H30N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C1CCC1)CCOC)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3S/c1-17-6-8-18(9-7-17)23-20-11-15-30-21(20)10-12-26(23)22(27)16-25(13-14-29-2)24(28)19-4-3-5-19/h6-9,11,15,19,23H,3-5,10,12-14,16H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=127.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -4.69068  SlogP: 3.90119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10331  Sterimol/B1: 2.95945  Sterimol/B2: 3.21828  Sterimol/B3: 4.3793
  Sterimol/B4: 10.089  Sterimol/L: 16.6174 
 
 Surface and Volume Properties
  Accessible surface: 697.647  Positive charged surface: 383.499  Negative charged surface: 187.14  Volume: 421
  Hydrophobic surface: 662.37  Hydrophilic surface: 35.277
 
 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.