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PUBCHEM-ZINC05415749

 MMsINC code: MMs03261888
Type: Neutral
Formula: C15H23N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)NC1CCCCC1
InChI:   InChI=1/C15H23N3O4S/c1-15(2)10(13(20)21)18-11(19)9(12(18)23-15)17-14(22)16-8-6-4-3-5-7-8/h8-10,12H,3-7H2,1-2H3,(H,20,21)(H2,16,17,22)/t9-,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.9626  SlogP: 1.1338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464817  Sterimol/B1: 2.35844  Sterimol/B2: 2.38906  Sterimol/B3: 4.4407
  Sterimol/B4: 5.76196  Sterimol/L: 17.3042 
 
 Surface and Volume Properties
  Accessible surface: 579.879  Positive charged surface: 355.412  Negative charged surface: 200.129  Volume: 309.875
  Hydrophobic surface: 325.22  Hydrophilic surface: 254.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03261889
PUBCHEM-ZINC05415749