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IBS-ZINC04085306

 MMsINC code: MMs01879540
Type: Neutral
Formula: C19H35N3O4S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)C(O)=O)C
InChI:   InChI=1/C19H35N3O4S/c1-4-12(2)16(20)18(24)21-11-13-5-7-14(8-6-13)17(23)22-15(19(25)26)9-10-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.572 g/mol  logS: -2.85123  SlogP: 1.6049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100341  Sterimol/B1: 2.00287  Sterimol/B2: 5.01374  Sterimol/B3: 5.77088
  Sterimol/B4: 8.5645  Sterimol/L: 18.4936 
 
 Surface and Volume Properties
  Accessible surface: 725.275  Positive charged surface: 503.35  Negative charged surface: 221.925  Volume: 399.25
  Hydrophobic surface: 454.57  Hydrophilic surface: 270.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.