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IFLAB-ZINC04057715

 MMsINC code: MMs02009582
Type: Neutral
Formula: C20H25N3OS
SMILES:   S(Cc1cccnc1)C1=NCCN1C(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25N3OS/c24-18(20-9-15-6-16(10-20)8-17(7-15)11-20)23-5-4-22-19(23)25-13-14-2-1-3-21-12-14/h1-3,12,15-17H,4-11,13H2/t15-,16+,17-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.506 g/mol  logS: -5.24351  SlogP: 3.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779423  Sterimol/B1: 2.72883  Sterimol/B2: 3.26243  Sterimol/B3: 4.69657
  Sterimol/B4: 6.6432  Sterimol/L: 17.0741 
 
 Surface and Volume Properties
  Accessible surface: 590.31  Positive charged surface: 449.131  Negative charged surface: 141.179  Volume: 340.5
  Hydrophobic surface: 509.222  Hydrophilic surface: 81.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.