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NCID-ZINC05543821

 MMsINC code: MMs02473137
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/N)\C)C(OCC)=O)CC(CC)C
InChI:   InChI=1/C20H29N3O3S/c1-5-12(3)11-23-8-7-14(19(23)27)15-10-16(20(25)26-6-2)22-18(15)17(24)9-13(4)21/h9-10,12,14,22H,5-8,11,21H2,1-4H3/b13-9-/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -4.46253  SlogP: 3.3994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618028  Sterimol/B1: 3.1406  Sterimol/B2: 5.29904  Sterimol/B3: 6.8516
  Sterimol/B4: 6.8662  Sterimol/L: 17.7164 
 
 Surface and Volume Properties
  Accessible surface: 701.569  Positive charged surface: 459.11  Negative charged surface: 242.459  Volume: 386.75
  Hydrophobic surface: 450.764  Hydrophilic surface: 250.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02473138
NCID-ZINC05543821