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PUBCHEM-ZINC06403356

 MMsINC code: MMs03707969
Type: Neutral
Formula: C18H24N4O2S2
SMILES:   S1CC(NC1N1CCN(CC1)C1=Nc2c(SC1)cccc2)C(OCC)=O
InChI:   InChI=1/C18H24N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,14,18,20H,2,7-12H2,1H3/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.548 g/mol  logS: -3.87225  SlogP: 1.9916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366875  Sterimol/B1: 3.74696  Sterimol/B2: 3.85777  Sterimol/B3: 4.0698
  Sterimol/B4: 6.94841  Sterimol/L: 19.8753 
 
 Surface and Volume Properties
  Accessible surface: 661.517  Positive charged surface: 461.513  Negative charged surface: 200.003  Volume: 362.375
  Hydrophobic surface: 488.525  Hydrophilic surface: 172.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.