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NCID-ZINC05543821

 MMsINC code: MMs02473138
Type: Tautomer
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)=89.6469 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: 0.063032  Sterimol/B1: 3.10118  Sterimol/B2: 5.32066  Sterimol/B3: 6.50821
  Sterimol/B4: 7.32899  Sterimol/L: 17.8116 
 
 Surface and Volume Properties
  Accessible surface: 698.537  Positive charged surface: 455.706  Negative charged surface: 242.831  Volume: 385.75
  Hydrophobic surface: 442.187  Hydrophilic surface: 256.35
 
 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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Parent related molecule:


MMs02473137
NCID-ZINC05543821