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COMGENEX-ZINC06727966

 MMsINC code: MMs01196157
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1CN(C(=O)C1N(CCC1)C(=O)C)CC(C)C
InChI:   InChI=1/C15H23N3O2S/c1-11(2)9-17(10-14-16-6-8-21-14)15(20)13-5-4-7-18(13)12(3)19/h6,8,11,13H,4-5,7,9-10H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -1.48354  SlogP: 2.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266173  Sterimol/B1: 3.60104  Sterimol/B2: 3.69614  Sterimol/B3: 5.00526
  Sterimol/B4: 8.24063  Sterimol/L: 13.574 
 
 Surface and Volume Properties
  Accessible surface: 541.604  Positive charged surface: 364.081  Negative charged surface: 177.523  Volume: 301
  Hydrophobic surface: 458.559  Hydrophilic surface: 83.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.