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CHEMDIV-ZINC05036271

 MMsINC code: MMs00982105
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C23H27N3O3S/c1-3-29-23(28)25-11-8-18(9-12-25)24-22(27)20-14-21-19(10-13-30-21)26(20)15-17-6-4-16(2)5-7-17/h4-7,10,13-14,18H,3,8-9,11-12,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.7552  SlogP: 4.67662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646941  Sterimol/B1: 3.56566  Sterimol/B2: 4.42648  Sterimol/B3: 4.92186
  Sterimol/B4: 8.26054  Sterimol/L: 18.256 
 
 Surface and Volume Properties
  Accessible surface: 721.377  Positive charged surface: 454.202  Negative charged surface: 267.175  Volume: 410.625
  Hydrophobic surface: 623.592  Hydrophilic surface: 97.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.