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PUBCHEM-ZINC03871754

 MMsINC code: MMs03080685
Type: Neutral
Formula: C23H32N6O5S
SMILES:   S(=O)(=O)(NC(C(=O)N1CCCC1CNC(=O)CCCN=C(N)N)CO)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.612 g/mol  logS: -4.09396  SlogP: -0.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048488  Sterimol/B1: 2.27756  Sterimol/B2: 3.51752  Sterimol/B3: 7.30561
  Sterimol/B4: 7.77788  Sterimol/L: 23.5838 
 
 Surface and Volume Properties
  Accessible surface: 822.286  Positive charged surface: 539.37  Negative charged surface: 273.737  Volume: 461.5
  Hydrophobic surface: 493.659  Hydrophilic surface: 328.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03080686
PUBCHEM-ZINC03871754