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IBS-ZINC06669988

 MMsINC code: MMs01965366
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C(=O)NCCCN
InChI:   InChI=1/C15H21N3O5S/c1-15(2)6-8-9(7-23-15)24-13(10(8)14(21)22)18-12(20)11(19)17-5-3-4-16/h3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -2.69449  SlogP: 0.96747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230427  Sterimol/B1: 2.59774  Sterimol/B2: 3.87763  Sterimol/B3: 4.32237
  Sterimol/B4: 5.47597  Sterimol/L: 20.1386 
 
 Surface and Volume Properties
  Accessible surface: 612.064  Positive charged surface: 412.645  Negative charged surface: 199.419  Volume: 315
  Hydrophobic surface: 308.862  Hydrophilic surface: 303.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.