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IFLAB-ZINC04941580

 MMsINC code: MMs02068748
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCC(C)C)C1
InChI:   InChI=1/C17H20N4O2S/c1-11(2)8-18-16(22)17(23)19-15-13-9-24-10-14(13)20-21(15)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.19622  SlogP: 2.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399887  Sterimol/B1: 2.62698  Sterimol/B2: 3.64802  Sterimol/B3: 4.75469
  Sterimol/B4: 8.25666  Sterimol/L: 16.0675 
 
 Surface and Volume Properties
  Accessible surface: 613.235  Positive charged surface: 369.499  Negative charged surface: 243.737  Volume: 325.5
  Hydrophobic surface: 421.384  Hydrophilic surface: 191.851
 
 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.