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NIH-ZINC04092624

 MMsINC code: MMs02530707
Type: Neutral
Formula: C25H28N4O2S
SMILES:   S(CC(=O)N1CCCCC1C)c1nc2c(n1CC(=O)N1CCc3c1cccc3)cccc2
InChI:   InChI=1/C25H28N4O2S/c1-18-8-6-7-14-27(18)24(31)17-32-25-26-20-10-3-5-12-22(20)29(25)16-23(30)28-15-13-19-9-2-4-11-21(19)28/h2-5,9-12,18H,6-8,13-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.591 g/mol  logS: -6.54398  SlogP: 4.38507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725502  Sterimol/B1: 2.3326  Sterimol/B2: 4.39377  Sterimol/B3: 4.89573
  Sterimol/B4: 11.485  Sterimol/L: 18.0369 
 
 Surface and Volume Properties
  Accessible surface: 745.329  Positive charged surface: 491.206  Negative charged surface: 254.123  Volume: 432.25
  Hydrophobic surface: 636.363  Hydrophilic surface: 108.966
 
 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.