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PUBCHEM-ZINC05415749

 MMsINC code: MMs03261889
Type: Ionized
Formula: C15H22N3O4S-
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)/p-1/t9-,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.22305  SlogP: -0.2009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054307  Sterimol/B1: 2.31985  Sterimol/B2: 3.62532  Sterimol/B3: 5.73144
  Sterimol/B4: 5.77971  Sterimol/L: 17.0103 
 
 Surface and Volume Properties
  Accessible surface: 581.383  Positive charged surface: 345.041  Negative charged surface: 210.866  Volume: 310.125
  Hydrophobic surface: 338.033  Hydrophilic surface: 243.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03261888
PUBCHEM-ZINC05415749