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PUBCHEM-ZINC02015373

 MMsINC code: MMs02851728
Type: Neutral
Formula: C11H21N5S
SMILES:   S(C)c1nc(nc(n1)NCC)NC(C(C)C)C
InChI:   InChI=1/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.39 g/mol  logS: -4.25491  SlogP: 2.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045996  Sterimol/B1: 2.10256  Sterimol/B2: 3.13997  Sterimol/B3: 3.45301
  Sterimol/B4: 7.94987  Sterimol/L: 15.3557 
 
 Surface and Volume Properties
  Accessible surface: 516.479  Positive charged surface: 351.013  Negative charged surface: 165.466  Volume: 259.875
  Hydrophobic surface: 304.701  Hydrophilic surface: 211.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.