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IBS-ZINC04089614

 MMsINC code: MMs01880136
Type: Neutral
Formula: C19H35N3O4S
SMILES:   S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C19H35N3O4S/c1-12(2)10-16(19(25)26)22-17(23)14-6-4-13(5-7-14)11-21-18(24)15(20)8-9-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.572 g/mol  logS: -3.16468  SlogP: 1.6049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420139  Sterimol/B1: 2.78128  Sterimol/B2: 3.56512  Sterimol/B3: 3.97289
  Sterimol/B4: 9.59569  Sterimol/L: 19.3164 
 
 Surface and Volume Properties
  Accessible surface: 742.02  Positive charged surface: 513.181  Negative charged surface: 228.839  Volume: 395.375
  Hydrophobic surface: 455.924  Hydrophilic surface: 286.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.