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COMGENEX-ZINC04913827

 MMsINC code: MMs01167719
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCC)CCCCC)C
InChI:   InChI=1/C15H25N3O2S/c1-4-6-7-9-18(14(20)8-5-2)11-13(19)17-15-16-10-12(3)21-15/h10H,4-9,11H2,1-3H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.72208  SlogP: 3.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664904  Sterimol/B1: 2.30196  Sterimol/B2: 2.8442  Sterimol/B3: 4.62087
  Sterimol/B4: 10.3313  Sterimol/L: 17.6326 
 
 Surface and Volume Properties
  Accessible surface: 619.093  Positive charged surface: 437.389  Negative charged surface: 181.704  Volume: 312.375
  Hydrophobic surface: 483.315  Hydrophilic surface: 135.778
 
 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.