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PUBCHEM-ZINC06778422

 MMsINC code: MMs03858603
Type: Neutral
Formula: C21H34N4O3S
SMILES:   s1cccc1C(=O)NC(C(CC)C)C(=O)N1CC(N(CC1)C(=O)NCCCC)C
InChI:   InChI=1/C21H34N4O3S/c1-5-7-10-22-21(28)25-12-11-24(14-16(25)4)20(27)18(15(3)6-2)23-19(26)17-9-8-13-29-17/h8-9,13,15-16,18H,5-7,10-12,14H2,1-4H3,(H,22,28)(H,23,26)/t15-,16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.594 g/mol  logS: -4.07828  SlogP: 2.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653357  Sterimol/B1: 2.32213  Sterimol/B2: 4.24162  Sterimol/B3: 4.46802
  Sterimol/B4: 7.83026  Sterimol/L: 21.9354 
 
 Surface and Volume Properties
  Accessible surface: 709.304  Positive charged surface: 470.047  Negative charged surface: 239.257  Volume: 415.125
  Hydrophobic surface: 562.161  Hydrophilic surface: 147.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.