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ANALYTICONDISCOVERY-ZINC04258977

 MMsINC code: MMs00033659
Type: Neutral
Formula: C21H25N3O4S
SMILES:   s1cccc1CC(=O)N1CC2CC(C1)CN1C2=CC=C(NC(=O)CCOC)C1=O
InChI:   InChI=1/C21H25N3O4S/c1-28-7-6-19(25)22-17-4-5-18-15-9-14(12-24(18)21(17)27)11-23(13-15)20(26)10-16-3-2-8-29-16/h2-5,8,14-15H,6-7,9-13H2,1H3,(H,22,25)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=104.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.18071  SlogP: 1.53157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109118  Sterimol/B1: 3.23415  Sterimol/B2: 5.39236  Sterimol/B3: 6.10804
  Sterimol/B4: 7.2635  Sterimol/L: 17.0379 
 
 Surface and Volume Properties
  Accessible surface: 656.384  Positive charged surface: 464.348  Negative charged surface: 192.036  Volume: 383.625
  Hydrophobic surface: 568.259  Hydrophilic surface: 88.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.