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PUBCHEM-ZINC00690241

 MMsINC code: MMs02728404
Type: Neutral
Formula: C22H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)NC(CC)C
InChI:   InChI=1/C22H28N4O3S/c1-4-15(3)23-19(27)11-16-13-30-22(24-16)25-20(28)12-26(17-9-10-17)21(29)18-8-6-5-7-14(18)2/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,23,27)(H,24,25,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=126.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.557 g/mol  logS: -5.13583  SlogP: 3.15199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892317  Sterimol/B1: 2.21701  Sterimol/B2: 4.50216  Sterimol/B3: 6.67511
  Sterimol/B4: 6.80836  Sterimol/L: 18.6434 
 
 Surface and Volume Properties
  Accessible surface: 734.211  Positive charged surface: 477.217  Negative charged surface: 256.994  Volume: 413.5
  Hydrophobic surface: 555.788  Hydrophilic surface: 178.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.