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COMGENEX-ZINC04144375

 MMsINC code: MMs01129099
Type: Ionized
Formula: C17H23N4O3S+
SMILES:   s1cc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C17H22N4O3S/c1-19-13-10-21(4-3-20-5-7-24-8-6-20)16(22)14(13)15(18-17(19)23)12-2-9-25-11-12/h2,9,11,15H,3-8,10H2,1H3,(H,18,23)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=31.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -2.03019  SlogP: -0.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709546  Sterimol/B1: 2.05698  Sterimol/B2: 3.4711  Sterimol/B3: 3.93462
  Sterimol/B4: 10.0389  Sterimol/L: 15.4393 
 
 Surface and Volume Properties
  Accessible surface: 605.316  Positive charged surface: 439.666  Negative charged surface: 165.65  Volume: 340.25
  Hydrophobic surface: 471.391  Hydrophilic surface: 133.925
 
 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:


MMs01129098
COMGENEX-ZINC04144375