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COMGENEX-ZINC06728174

 MMsINC code: MMs01196277
Type: Ionized
Formula: C19H31N4O4S+
SMILES:   s1ccnc1C[NH2+]CCCN(C(=O)C1N(CCC1)C(=O)C)C(OC(C)(C)C)=O
InChI:   InChI=1/C19H30N4O4S/c1-14(24)22-10-5-7-15(22)17(25)23(18(26)27-19(2,3)4)11-6-8-20-13-16-21-9-12-28-16/h9,12,15,20H,5-8,10-11,13H2,1-4H3/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.547 g/mol  logS: -2.14287  SlogP: 1.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139057  Sterimol/B1: 2.41198  Sterimol/B2: 2.4682  Sterimol/B3: 6.65624
  Sterimol/B4: 10.7825  Sterimol/L: 18.0131 
 
 Surface and Volume Properties
  Accessible surface: 728.325  Positive charged surface: 516.712  Negative charged surface: 211.613  Volume: 401
  Hydrophobic surface: 581.278  Hydrophilic surface: 147.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01196276
COMGENEX-ZINC06728174