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BACHEM-ZINC04899883

 MMsINC code: MMs00485451
Type: Neutral
Formula: C16H29N5O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCC(N)C(=O)N
InChI:   InChI=1/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=43.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.506 g/mol  logS: -2.12892  SlogP: -0.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219094  Sterimol/B1: 2.37848  Sterimol/B2: 2.5287  Sterimol/B3: 4.62355
  Sterimol/B4: 6.07392  Sterimol/L: 22.2653 
 
 Surface and Volume Properties
  Accessible surface: 681.062  Positive charged surface: 505.048  Negative charged surface: 176.014  Volume: 351
  Hydrophobic surface: 340.785  Hydrophilic surface: 340.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00485452
BACHEM-ZINC04899883