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PUBCHEM-ZINC00325484

 MMsINC code: MMs02654715
Type: Neutral
Formula: C12H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CC
InChI:   InChI=1/C12H19N3O2S/c1-4-9(3)15(11(17)5-2)8-10(16)14-12-13-6-7-18-12/h6-7,9H,4-5,8H2,1-3H3,(H,13,14,16)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.19024  SlogP: 2.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190287  Sterimol/B1: 2.22885  Sterimol/B2: 4.58912  Sterimol/B3: 5.04754
  Sterimol/B4: 6.17034  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 490.907  Positive charged surface: 327.898  Negative charged surface: 163.01  Volume: 259.5
  Hydrophobic surface: 348.763  Hydrophilic surface: 142.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.