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IBS-ZINC01786204

 MMsINC code: MMs01774788
Type: Neutral
Formula: C12H20N4O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C12H20N4O2S/c1-3-16(4-2)8-5-6-13-10(17)11(18)15-12-14-7-9-19-12/h7,9H,3-6,8H2,1-2H3,(H,13,17)(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.384 g/mol  logS: -1.98499  SlogP: 0.9297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297572  Sterimol/B1: 2.14343  Sterimol/B2: 2.45408  Sterimol/B3: 4.34124
  Sterimol/B4: 6.40935  Sterimol/L: 18.0253 
 
 Surface and Volume Properties
  Accessible surface: 553.464  Positive charged surface: 383.147  Negative charged surface: 170.318  Volume: 272
  Hydrophobic surface: 375.418  Hydrophilic surface: 178.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01774789
IBS-ZINC01786204