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IBS-ZINC04616701

 MMsINC code: MMs01887409
Type: Neutral
Formula: C11H17N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCCCC
InChI:   InChI=1/C11H17N3O2S/c1-2-3-4-5-6-12-9(15)10(16)14-11-13-7-8-17-11/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -3.30555  SlogP: 1.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117694  Sterimol/B1: 2.376  Sterimol/B2: 2.37634  Sterimol/B3: 2.98063
  Sterimol/B4: 4.54623  Sterimol/L: 19.3756 
 
 Surface and Volume Properties
  Accessible surface: 515.274  Positive charged surface: 356.1  Negative charged surface: 159.174  Volume: 243.25
  Hydrophobic surface: 359.509  Hydrophilic surface: 155.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.