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PUBCHEM-ZINC06021993

 MMsINC code: MMs03497181
Type: Neutral
Formula: C15H27N5O3S2
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCNC(=O)C(N)CS
InChI:   InChI=1/C15H27N5O3S2/c16-9(7-24)14(22)18-6-5-17-12(21)4-2-1-3-11-13-10(8-25-11)19-15(23)20-13/h9-11,13,24H,1-8,16H2,(H,17,21)(H,18,22)(H2,19,20,23)/t9-,10-,11+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.545 g/mol  logS: -2.40608  SlogP: -0.7983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173521  Sterimol/B1: 2.34041  Sterimol/B2: 2.99228  Sterimol/B3: 3.51372
  Sterimol/B4: 5.94587  Sterimol/L: 23.3069 
 
 Surface and Volume Properties
  Accessible surface: 695.006  Positive charged surface: 493.137  Negative charged surface: 201.869  Volume: 355.5
  Hydrophobic surface: 355.942  Hydrophilic surface: 339.064
 
 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: no related molecules available.