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COMGENEX-ZINC04606602

 MMsINC code: MMs01151541
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCCOCC)C(=O)N(C)C)c1ccccc1
InChI:   InChI=1/C23H31N3O3S/c1-4-29-15-8-13-25(23(28)24(2)3)17-21(27)26-14-11-20-19(12-16-30-20)22(26)18-9-6-5-7-10-18/h5-7,9-10,12,16,22H,4,8,11,13-15,17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -3.65689  SlogP: 3.72787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17593  Sterimol/B1: 2.93265  Sterimol/B2: 4.77991  Sterimol/B3: 5.28421
  Sterimol/B4: 9.91226  Sterimol/L: 16.7676 
 
 Surface and Volume Properties
  Accessible surface: 724.897  Positive charged surface: 519.005  Negative charged surface: 205.892  Volume: 420.375
  Hydrophobic surface: 659.093  Hydrophilic surface: 65.804
 
 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.