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PUBCHEM-ZINC00326867

 MMsINC code: MMs02655290
Type: Neutral
Formula: C15H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)CC1OCCC1
InChI:   InChI=1/C15H21N3O3S/c19-13(17-15-16-6-8-22-15)10-18(9-12-5-2-7-21-12)14(20)11-3-1-4-11/h6,8,11-12H,1-5,7,9-10H2,(H,16,17,19)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.417 g/mol  logS: -2.64402  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126833  Sterimol/B1: 2.41441  Sterimol/B2: 4.93728  Sterimol/B3: 5.95329
  Sterimol/B4: 6.35823  Sterimol/L: 14.8114 
 
 Surface and Volume Properties
  Accessible surface: 574.752  Positive charged surface: 291.87  Negative charged surface: 138.226  Volume: 302
  Hydrophobic surface: 485.668  Hydrophilic surface: 89.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.