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PUBCHEM-ZINC03007312

 MMsINC code: MMs02978998
Type: Neutral
Formula: C23H28N4O6S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(
C2)C)C)cc1
InChI:   InChI=1/C23H28N4O6S2/c1-13-10-27(11-14(2)33-13)35(31,32)17-6-4-16(5-7-17)22(30)25-23-20(21(24)29)18-8-9-26(15(3)28)12-19(18)34-23/h4-7,13-14H,8-12H2,1-3H3,(H2,24,29)(H,25,30)/t13-,14+

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Potential Energy
Epot(MMFF94)=106.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.631 g/mol  logS: -4.81575  SlogP: 2.06817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360869  Sterimol/B1: 2.7141  Sterimol/B2: 2.72316  Sterimol/B3: 5.60553
  Sterimol/B4: 7.23309  Sterimol/L: 22.4436 
 
 Surface and Volume Properties
  Accessible surface: 796.607  Positive charged surface: 486.946  Negative charged surface: 309.662  Volume: 453.875
  Hydrophobic surface: 521.196  Hydrophilic surface: 275.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.