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IFLAB-ZINC04160008

MMsINC code: MMs02023013

Type: Neutral
Formula: C11H16N3S+
SMILES:   S=C(N(C)C)N\C(=[NH+]\C)\c1ccccc1
InChI:   InChI=1/C11H15N3S/c1-12-10(13-11(15)14(2)3)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.336 g/mol  logS: -3.19583  SlogP: -0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12228  Sterimol/B1: 2.55104  Sterimol/B2: 3.2599  Sterimol/B3: 4.12511
  Sterimol/B4: 6.69499  Sterimol/L: 12.7353 
 
 Surface and Volume Properties
  Accessible surface: 461.881  Positive charged surface: 335.254  Negative charged surface: 126.627  Volume: 230.5
  Hydrophobic surface: 359.853  Hydrophilic surface: 102.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02023014
IFLAB-ZINC04160008