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NCID-ZINC05581128

 MMsINC code: MMs02477949
Type: Neutral
Formula: C25H33N3O3S
SMILES:   S=C(N(CC)c1ccccc1)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C25H33N3O3S/c1-5-28(20-14-10-7-11-15-20)25(32)27-21(17-19-12-8-6-9-13-19)23(29)26-22(16-18(2)3)24(30)31-4/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,26,29)(H,27,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.623 g/mol  logS: -7.07252  SlogP: 3.70257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191404  Sterimol/B1: 2.4281  Sterimol/B2: 5.0009  Sterimol/B3: 5.46191
  Sterimol/B4: 10.0308  Sterimol/L: 17.6212 
 
 Surface and Volume Properties
  Accessible surface: 757.107  Positive charged surface: 512.457  Negative charged surface: 244.65  Volume: 455.875
  Hydrophobic surface: 623.767  Hydrophilic surface: 133.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.