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PUBCHEM-ZINC00325523

 MMsINC code: MMs02654725
Type: Neutral
Formula: C15H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CC=C
InChI:   InChI=1/C15H21N3O2S/c1-2-9-18(14(20)12-6-4-3-5-7-12)11-13(19)17-15-16-8-10-21-15/h2,8,10,12H,1,3-7,9,11H2,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -3.47567  SlogP: 2.6765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160003  Sterimol/B1: 2.097  Sterimol/B2: 3.69383  Sterimol/B3: 3.9595
  Sterimol/B4: 10.2638  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 556.687  Positive charged surface: 369.365  Negative charged surface: 187.322  Volume: 296
  Hydrophobic surface: 420.903  Hydrophilic surface: 135.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.