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CHEMDIV-ZINC00191581

 MMsINC code: MMs00837461
Type: Tautomer
Formula: C12H21N3S
SMILES:   S(CCN(CC)CC)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H21N3S/c1-5-15(6-2)7-8-16-12-13-10(3)9-11(4)14-12/h9H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.387 g/mol  logS: -3.08997  SlogP: 2.52734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582046  Sterimol/B1: 2.35631  Sterimol/B2: 2.36879  Sterimol/B3: 4.79364
  Sterimol/B4: 6.18565  Sterimol/L: 14.7774 
 
 Surface and Volume Properties
  Accessible surface: 522.265  Positive charged surface: 365.107  Negative charged surface: 157.158  Volume: 254.875
  Hydrophobic surface: 414.711  Hydrophilic surface: 107.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00837460
CHEMDIV-ZINC00191581