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ENAMINE-ZINC03334262

 MMsINC code: MMs01378745
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCC(O)C)-c1cccnc1
InChI:   InChI=1/C18H20N4OS/c1-11(23)9-20-17-15-13-6-2-3-7-14(13)24-18(15)22-16(21-17)12-5-4-8-19-10-12/h4-5,8,10-11,23H,2-3,6-7,9H2,1H3,(H,20,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -5.30139  SlogP: 3.42474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033517  Sterimol/B1: 2.35433  Sterimol/B2: 2.68408  Sterimol/B3: 3.56382
  Sterimol/B4: 10.8613  Sterimol/L: 16.1789 
 
 Surface and Volume Properties
  Accessible surface: 588.909  Positive charged surface: 406.605  Negative charged surface: 170.364  Volume: 322.75
  Hydrophobic surface: 466.808  Hydrophilic surface: 122.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.