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NIH-ZINC03958835

 MMsINC code: MMs02526306
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O
)cc1
InChI:   InChI=1/C23H25N3O6S/c1-15-13-25(14-16(2)32-15)33(30,31)18-9-7-17(8-10-18)24-21(27)11-12-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -4.67254  SlogP: 2.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539403  Sterimol/B1: 2.23689  Sterimol/B2: 3.17754  Sterimol/B3: 6.00193
  Sterimol/B4: 6.66403  Sterimol/L: 21.6852 
 
 Surface and Volume Properties
  Accessible surface: 722.478  Positive charged surface: 441.266  Negative charged surface: 281.212  Volume: 419.625
  Hydrophobic surface: 500.505  Hydrophilic surface: 221.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.