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MAYBRIDGE-ZINC01025553

 MMsINC code: MMs02148348
Type: Ionized
Formula: C21H24N3O3S-
SMILES:   S1CCn2cc(nc12)-c1ccc(NC(=O)CC2(CCCCC2)CC(=O)[O-])cc1
InChI:   InChI=1/C21H25N3O3S/c25-18(12-21(13-19(26)27)8-2-1-3-9-21)22-16-6-4-15(5-7-16)17-14-24-10-11-28-20(24)23-17/h4-7,14H,1-3,8-13H2,(H,22,25)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=38.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -6.94832  SlogP: 3.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561412  Sterimol/B1: 3.89865  Sterimol/B2: 4.18857  Sterimol/B3: 4.36042
  Sterimol/B4: 5.15711  Sterimol/L: 19.9791 
 
 Surface and Volume Properties
  Accessible surface: 646.76  Positive charged surface: 404.06  Negative charged surface: 242.7  Volume: 373.125
  Hydrophobic surface: 461.501  Hydrophilic surface: 185.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02148347
MAYBRIDGE-ZINC01025553