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ENAMINE-ZINC06610108

 MMsINC code: MMs01686266
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(CC(=O)c1ccc(cc1)CCNC(=O)C)c1[nH]nc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O3S/c1-14(26)22-12-11-15-3-5-16(6-4-15)19(27)13-29-21-23-20(24-25-21)17-7-9-18(28-2)10-8-17/h3-10H,11-13H2,1-2H3,(H,22,26)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=85.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.65677  SlogP: 3.13387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192944  Sterimol/B1: 3.14985  Sterimol/B2: 3.921  Sterimol/B3: 4.26773
  Sterimol/B4: 9.22745  Sterimol/L: 20.6628 
 
 Surface and Volume Properties
  Accessible surface: 725.965  Positive charged surface: 448.328  Negative charged surface: 277.637  Volume: 385.25
  Hydrophobic surface: 510.973  Hydrophilic surface: 214.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.