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ENAMINE-ZINC03528634

 MMsINC code: MMs01492548
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1c2CCCCc2cc1C(=O)N(CC(C)C)C=1C(=O)NC(=O)N(CC(C)C)C=1N
InChI:   InChI=1/C21H30N4O3S/c1-12(2)10-24(20(27)16-9-14-7-5-6-8-15(14)29-16)17-18(22)25(11-13(3)4)21(28)23-19(17)26/h9,12-13H,5-8,10-11,22H2,1-4H3,(H,23,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -4.61019  SlogP: 3.06064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103249  Sterimol/B1: 2.71665  Sterimol/B2: 2.98331  Sterimol/B3: 5.63399
  Sterimol/B4: 7.87748  Sterimol/L: 17.9242 
 
 Surface and Volume Properties
  Accessible surface: 651.233  Positive charged surface: 452.212  Negative charged surface: 199.021  Volume: 394
  Hydrophobic surface: 436.478  Hydrophilic surface: 214.755
 
 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.