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ANALYTICONDISCOVERY-ZINC05440720

 MMsINC code: MMs00038403
Type: Neutral
Formula: C22H30N4O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)C1CCCCC1
InChI:   InChI=1/C22H30N4O4S/c27-19-16(8-4-10-23-19)24-20(28)17-14-25(21(29)15-6-2-1-3-7-15)11-12-26(17)22(30)18-9-5-13-31-18/h5,9,13,15-17H,1-4,6-8,10-12,14H2,(H,23,27)(H,24,28)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=176.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.572 g/mol  logS: -4.19915  SlogP: 1.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636379  Sterimol/B1: 3.28111  Sterimol/B2: 3.73878  Sterimol/B3: 3.81819
  Sterimol/B4: 12.3034  Sterimol/L: 15.7771 
 
 Surface and Volume Properties
  Accessible surface: 691.372  Positive charged surface: 498.148  Negative charged surface: 193.224  Volume: 408.5
  Hydrophobic surface: 575.061  Hydrophilic surface: 116.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.