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PUBCHEM-ZINC06379618

 MMsINC code: MMs03692922
Type: Ionized
Formula: C16H27N4O3S2+
SMILES:   s1ccnc1C[NH+]1CCCN(CC1)C(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C16H26N4O3S2/c1-23-15(21)13(4-10-24-2)18-16(22)20-7-3-6-19(8-9-20)12-14-17-5-11-25-14/h5,11,13H,3-4,6-10,12H2,1-2H3,(H,18,22)/p+1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.549 g/mol  logS: -1.79362  SlogP: 0.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335757  Sterimol/B1: 2.57182  Sterimol/B2: 5.22363  Sterimol/B3: 5.58884
  Sterimol/B4: 8.22597  Sterimol/L: 15.5214 
 
 Surface and Volume Properties
  Accessible surface: 632.493  Positive charged surface: 439.484  Negative charged surface: 193.01  Volume: 365.25
  Hydrophobic surface: 506.833  Hydrophilic surface: 125.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03692921
PUBCHEM-ZINC06379618