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CHEMDIV-ZINC04960046

 MMsINC code: MMs00973888
Type: Neutral
Formula: C19H32N4O2S
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C19H32N4O2S/c1-5-21-10-12-23(13-11-21)17(16-9-8-14-26-16)15(4)20-18(24)19(25)22(6-2)7-3/h8-9,14-15,17H,5-7,10-13H2,1-4H3,(H,20,24)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.557 g/mol  logS: -2.65772  SlogP: 1.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077651  Sterimol/B1: 2.9549  Sterimol/B2: 3.70959  Sterimol/B3: 4.93716
  Sterimol/B4: 7.73325  Sterimol/L: 18.5632 
 
 Surface and Volume Properties
  Accessible surface: 662.663  Positive charged surface: 478.568  Negative charged surface: 184.095  Volume: 381
  Hydrophobic surface: 537.015  Hydrophilic surface: 125.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00973889
CHEMDIV-ZINC04960046