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NCID-ZINC01566440

 MMsINC code: MMs02227746
Type: Ionized
Formula: C14H20N5O2S2+
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCC[NH3+]
InChI:   InChI=1/C14H19N5O2S2/c1-9(20)16-6-3-12-18-11(8-22-12)14-19-10(7-23-14)13(21)17-5-2-4-15/h7-8H,2-6,15H2,1H3,(H,16,20)(H,17,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.73047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.479 g/mol  logS: -1.99317  SlogP: 0.30697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181734  Sterimol/B1: 2.86809  Sterimol/B2: 3.39325  Sterimol/B3: 3.99416
  Sterimol/B4: 5.54943  Sterimol/L: 21.8791 
 
 Surface and Volume Properties
  Accessible surface: 650.756  Positive charged surface: 430.667  Negative charged surface: 220.089  Volume: 321.5
  Hydrophobic surface: 436.973  Hydrophilic surface: 213.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02227745
NCID-ZINC01566440