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IFLAB-ZINC05252708

 MMsINC code: MMs02084164
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1cccc1CNC(=O)C(=O)Nc1cc2N(CCCc2cc1)C(=O)C1CC1
InChI:   InChI=1/C20H21N3O3S/c24-18(21-12-16-4-2-10-27-16)19(25)22-15-8-7-13-3-1-9-23(17(13)11-15)20(26)14-5-6-14/h2,4,7-8,10-11,14H,1,3,5-6,9,12H2,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.12471  SlogP: 2.95857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309628  Sterimol/B1: 3.52493  Sterimol/B2: 3.54215  Sterimol/B3: 4.72952
  Sterimol/B4: 5.85743  Sterimol/L: 19.396 
 
 Surface and Volume Properties
  Accessible surface: 661.655  Positive charged surface: 393.823  Negative charged surface: 267.831  Volume: 357.125
  Hydrophobic surface: 501.154  Hydrophilic surface: 160.501
 
 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.