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ANALYTICONDISCOVERY-ZINC03841719

 MMsINC code: MMs00028456
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(NC1C2OCC(OC(=O)NC3CCCCC3)C2OC1)Nc1ccccc1
InChI:   InChI=1/C20H27N3O4S/c24-20(22-14-9-5-2-6-10-14)27-16-12-26-17-15(11-25-18(16)17)23-19(28)21-13-7-3-1-4-8-13/h1,3-4,7-8,14-18H,2,5-6,9-12H2,(H,22,24)(H2,21,23,28)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=103.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.94832  SlogP: 2.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267038  Sterimol/B1: 2.68603  Sterimol/B2: 3.42906  Sterimol/B3: 4.26774
  Sterimol/B4: 4.69604  Sterimol/L: 23.2063 
 
 Surface and Volume Properties
  Accessible surface: 696.15  Positive charged surface: 496.544  Negative charged surface: 199.606  Volume: 377
  Hydrophobic surface: 534.688  Hydrophilic surface: 161.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00028457
ANALYTICONDISCOVERY-ZINC03841719