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ENAMINE-ZINC03455911

 MMsINC code: MMs01453922
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C21H22N4O3S/c1-14-18(21(28)25(23(14)2)15-8-4-3-5-9-15)22-19(26)16-10-6-12-24(16)20(27)17-11-7-13-29-17/h3-5,7-9,11,13,16H,6,10,12H2,1-2H3,(H,22,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=163.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.41307  SlogP: 2.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181991  Sterimol/B1: 2.23177  Sterimol/B2: 3.25834  Sterimol/B3: 7.36289
  Sterimol/B4: 7.90384  Sterimol/L: 16.9377 
 
 Surface and Volume Properties
  Accessible surface: 673.956  Positive charged surface: 399.244  Negative charged surface: 274.712  Volume: 380.375
  Hydrophobic surface: 591.252  Hydrophilic surface: 82.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.