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ENAMINE-ZINC05938932

 MMsINC code: MMs01647973
Type: Neutral
Formula: C17H24N4O3S
SMILES:   s1ccnc1NC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C(C)(C)C
InChI:   InChI=1/C17H24N4O3S/c1-16(2,3)11-4-6-17(7-5-11)13(23)21(15(24)20-17)10-12(22)19-14-18-8-9-25-14/h8-9,11H,4-7,10H2,1-3H3,(H,20,24)(H,18,19,22)/t11-,17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -5.03431  SlogP: 2.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994243  Sterimol/B1: 2.36  Sterimol/B2: 2.62673  Sterimol/B3: 5.20108
  Sterimol/B4: 7.14564  Sterimol/L: 16.9888 
 
 Surface and Volume Properties
  Accessible surface: 587.489  Positive charged surface: 387.265  Negative charged surface: 200.224  Volume: 334.375
  Hydrophobic surface: 385.838  Hydrophilic surface: 201.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.