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NIH-ZINC03007081

 MMsINC code: MMs02525527
Type: Neutral
Formula: C21H26N4O5S2
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C21H26N4O5S2/c1-2-24-8-7-16-17(13-24)31-21(18(16)19(22)26)23-20(27)14-3-5-15(6-4-14)32(28,29)25-9-11-30-12-10-25/h3-6H,2,7-13H2,1H3,(H2,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=102.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.594 g/mol  logS: -4.31249  SlogP: 1.76457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281552  Sterimol/B1: 2.27686  Sterimol/B2: 3.82363  Sterimol/B3: 3.83
  Sterimol/B4: 7.69337  Sterimol/L: 21.629 
 
 Surface and Volume Properties
  Accessible surface: 732.893  Positive charged surface: 490.313  Negative charged surface: 242.581  Volume: 418.875
  Hydrophobic surface: 510.901  Hydrophilic surface: 221.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02525528
NIH-ZINC03007081