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PUBCHEM-ZINC05982118

 MMsINC code: MMs03476677
Type: Neutral
Formula: C13H18N4S
SMILES:   S=C1NN=C(N1NCc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C13H18N4S/c1-9(2)12-6-4-11(5-7-12)8-14-17-10(3)15-16-13(17)18/h4-7,9,14H,8H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.381 g/mol  logS: -4.27148  SlogP: 2.6045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561149  Sterimol/B1: 2.0095  Sterimol/B2: 3.36599  Sterimol/B3: 3.68521
  Sterimol/B4: 7.51897  Sterimol/L: 15.0772 
 
 Surface and Volume Properties
  Accessible surface: 504.732  Positive charged surface: 290.148  Negative charged surface: 214.584  Volume: 263
  Hydrophobic surface: 311.09  Hydrophilic surface: 193.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.