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PUBCHEM-ZINC03631438

 MMsINC code: MMs03027679
Type: Neutral
Formula: C13H25N3S
SMILES:   s1cnc(C)c1CCNCCCN(CC)CC
InChI:   InChI=1/C13H25N3S/c1-4-16(5-2)10-6-8-14-9-7-13-12(3)15-11-17-13/h11,14H,4-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.43 g/mol  logS: -1.27687  SlogP: 2.31549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408821  Sterimol/B1: 2.5508  Sterimol/B2: 2.95823  Sterimol/B3: 3.94334
  Sterimol/B4: 6.139  Sterimol/L: 16.8988 
 
 Surface and Volume Properties
  Accessible surface: 551.469  Positive charged surface: 416.816  Negative charged surface: 134.653  Volume: 276.125
  Hydrophobic surface: 443.581  Hydrophilic surface: 107.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03027680
PUBCHEM-ZINC03631438