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PUBCHEM-ZINC06462243

 MMsINC code: MMs03748929
Type: Neutral
Formula: C25H31N5O4S2
SMILES:   s1cccc1CN(C(C(=O)NC(CC)(C)C)c1ccc(OCC)cc1)C(=O)c1snc(C(=O)N)
c1N
InChI:   InChI=1/C25H31N5O4S2/c1-5-25(3,4)28-23(32)20(15-9-11-16(12-10-15)34-6-2)30(14-17-8-7-13-35-17)24(33)21-18(26)19(22(27)31)29-36-21/h7-13,20H,5-6,14,26H2,1-4H3,(H2,27,31)(H,28,32)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=201.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.686 g/mol  logS: -5.48134  SlogP: 4.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165142  Sterimol/B1: 2.23751  Sterimol/B2: 3.86092  Sterimol/B3: 5.62223
  Sterimol/B4: 13.3953  Sterimol/L: 17.124 
 
 Surface and Volume Properties
  Accessible surface: 788.273  Positive charged surface: 514.141  Negative charged surface: 274.132  Volume: 476.875
  Hydrophobic surface: 512.697  Hydrophilic surface: 275.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.