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NCID-ZINC01578130

 MMsINC code: MMs02236266
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(NC(=O)CN)C(=O)NCC(O)=O
InChI:   InChI=1/C20H23N3O4S/c21-11-17(24)23-16(20(27)22-12-18(25)26)13-28-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13,21H2,(H,22,27)(H,23,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -4.15056  SlogP: 1.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212867  Sterimol/B1: 2.52859  Sterimol/B2: 3.43454  Sterimol/B3: 7.57751
  Sterimol/B4: 8.63747  Sterimol/L: 17.0718 
 
 Surface and Volume Properties
  Accessible surface: 664.078  Positive charged surface: 417.593  Negative charged surface: 246.485  Volume: 376.375
  Hydrophobic surface: 421.722  Hydrophilic surface: 242.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.