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PUBCHEM-ZINC06861368

 MMsINC code: MMs03880231
Type: Ionized
Formula: C18H29N4O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C18H28N4O3S/c1-14-13-26-18(19-14)20-16(23)12-22(17(24)15-4-2-3-5-15)7-6-21-8-10-25-11-9-21/h13,15H,2-12H2,1H3,(H,19,20,23)/p+1

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Potential Energy
Epot(MMFF94)=71.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -2.94259  SlogP: 0.32392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630698  Sterimol/B1: 2.48334  Sterimol/B2: 2.75761  Sterimol/B3: 4.15858
  Sterimol/B4: 9.81452  Sterimol/L: 18.5899 
 
 Surface and Volume Properties
  Accessible surface: 666.623  Positive charged surface: 495.749  Negative charged surface: 170.874  Volume: 369.75
  Hydrophobic surface: 547.231  Hydrophilic surface: 119.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03880230
PUBCHEM-ZINC06861368