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ENAMINE-ZINC03344511

 MMsINC code: MMs01385284
Type: Neutral
Formula: C23H31N3O5S3
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)C(N1CCN(S(=O)(=O)c2sccc2)CC1)C
)C
InChI:   InChI=1/C23H31N3O5S3/c1-4-31-23(28)20-17-8-7-15(2)14-18(17)33-22(20)24-21(27)16(3)25-9-11-26(12-10-25)34(29,30)19-6-5-13-32-19/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H,24,27)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=128.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.715 g/mol  logS: -5.9118  SlogP: 3.44454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557576  Sterimol/B1: 2.34666  Sterimol/B2: 2.50982  Sterimol/B3: 6.15227
  Sterimol/B4: 11.1402  Sterimol/L: 20.123 
 
 Surface and Volume Properties
  Accessible surface: 811.782  Positive charged surface: 509.984  Negative charged surface: 301.798  Volume: 465.125
  Hydrophobic surface: 641.643  Hydrophilic surface: 170.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01385285
ENAMINE-ZINC03344511