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IFLAB-ZINC04087184

 MMsINC code: MMs02015005
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H23N3O2S/c1-2-25-11-10-17-18(13-25)28-22(20(17)21(23)27)24-19(26)12-15-8-5-7-14-6-3-4-9-16(14)15/h3-9H,2,10-13H2,1H3,(H2,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=100.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.0468  SlogP: 3.82574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995694  Sterimol/B1: 2.20761  Sterimol/B2: 4.07731  Sterimol/B3: 5.59819
  Sterimol/B4: 9.37654  Sterimol/L: 16.9778 
 
 Surface and Volume Properties
  Accessible surface: 664.03  Positive charged surface: 423.276  Negative charged surface: 232.661  Volume: 373.5
  Hydrophobic surface: 515.517  Hydrophilic surface: 148.513
 
 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


MMs02015006
IFLAB-ZINC04087184