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NCID-ZINC05810629

 MMsINC code: MMs02500199
Type: Neutral
Formula: C16H17N3O2S
SMILES:   S=C1NCCC1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)/t9-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.26253  SlogP: 1.84027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120048  Sterimol/B1: 3.18659  Sterimol/B2: 4.81247  Sterimol/B3: 4.954
  Sterimol/B4: 6.72013  Sterimol/L: 13.5529 
 
 Surface and Volume Properties
  Accessible surface: 519.023  Positive charged surface: 312.67  Negative charged surface: 201.066  Volume: 284.375
  Hydrophobic surface: 311.142  Hydrophilic surface: 207.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.