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COMGENEX-ZINC00325476

 MMsINC code: MMs01123202
Type: Neutral
Formula: C15H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1
InChI:   InChI=1/C15H21N3O2S/c19-13(17-15-16-8-9-21-15)10-18(12-6-7-12)14(20)11-4-2-1-3-5-11/h8-9,11-12H,1-7,10H2,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -3.53182  SlogP: 2.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822212  Sterimol/B1: 2.39053  Sterimol/B2: 2.86438  Sterimol/B3: 4.91161
  Sterimol/B4: 6.73648  Sterimol/L: 16.6155 
 
 Surface and Volume Properties
  Accessible surface: 547.223  Positive charged surface: 364.673  Negative charged surface: 182.55  Volume: 290.75
  Hydrophobic surface: 431.253  Hydrophilic surface: 115.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.