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COMGENEX-ZINC06696740

 MMsINC code: MMs01188573
Type: Ionized
Formula: C21H29N4OS+
SMILES:   S1c2cc(ccc2-n2c1nc(C(C)(C)C)c2C[NH+]1CCN(CC1)C(=O)C)C
InChI:   InChI=1/C21H28N4OS/c1-14-6-7-16-18(12-14)27-20-22-19(21(3,4)5)17(25(16)20)13-23-8-10-24(11-9-23)15(2)26/h6-7,12H,8-11,13H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -4.52814  SlogP: 2.45622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140119  Sterimol/B1: 3.34516  Sterimol/B2: 3.69294  Sterimol/B3: 4.12186
  Sterimol/B4: 10.2144  Sterimol/L: 14.6226 
 
 Surface and Volume Properties
  Accessible surface: 639.796  Positive charged surface: 421.143  Negative charged surface: 218.653  Volume: 390
  Hydrophobic surface: 524.38  Hydrophilic surface: 115.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01188572
COMGENEX-ZINC06696740