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ENAMINE-ZINC05981383

 MMsINC code: MMs01649565
Type: Neutral
Formula: C17H23N3OS
SMILES:   s1c2CC(CCc2c2c1nc(nc2N1CC(O)CCC1)C)C
InChI:   InChI=1/C17H23N3OS/c1-10-5-6-13-14(8-10)22-17-15(13)16(18-11(2)19-17)20-7-3-4-12(21)9-20/h10,12,21H,3-9H2,1-2H3/t10-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -4.7375  SlogP: 3.08556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114278  Sterimol/B1: 2.44177  Sterimol/B2: 3.84807  Sterimol/B3: 3.95957
  Sterimol/B4: 9.42941  Sterimol/L: 13.092 
 
 Surface and Volume Properties
  Accessible surface: 546.113  Positive charged surface: 389.757  Negative charged surface: 152.339  Volume: 309.375
  Hydrophobic surface: 433.15  Hydrophilic surface: 112.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.