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ENAMINE-ZINC06113313

 MMsINC code: MMs01657540
Type: Neutral
Formula: C18H30N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(NC(=O)N)CC(C)C)ccc1C
InChI:   InChI=1/C18H30N4O4S/c1-6-22(7-2)27(25,26)16-11-14(9-8-13(16)5)20-17(23)15(10-12(3)4)21-18(19)24/h8-9,11-12,15H,6-7,10H2,1-5H3,(H,20,23)(H3,19,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.528 g/mol  logS: -3.99462  SlogP: 2.04702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158457  Sterimol/B1: 2.40996  Sterimol/B2: 2.63836  Sterimol/B3: 6.48759
  Sterimol/B4: 8.21186  Sterimol/L: 15.5181 
 
 Surface and Volume Properties
  Accessible surface: 650.978  Positive charged surface: 427.789  Negative charged surface: 223.189  Volume: 375.875
  Hydrophobic surface: 388.922  Hydrophilic surface: 262.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.