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APOLLO-ZINC02566973

 MMsINC code: MMs00054221
Type: Ionized
Formula: C10H15N2OS+
SMILES:   s1cccc1C(=O)N1CCC[NH2+]CC1
InChI:   InChI=1/C10H14N2OS/c13-10(9-3-1-8-14-9)12-6-2-4-11-5-7-12/h1,3,8,11H,2,4-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.309 g/mol  logS: -1.32485  SlogP: 0.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187848  Sterimol/B1: 3.37808  Sterimol/B2: 4.08263  Sterimol/B3: 4.15367
  Sterimol/B4: 4.2344  Sterimol/L: 11.5406 
 
 Surface and Volume Properties
  Accessible surface: 398.81  Positive charged surface: 274.166  Negative charged surface: 124.644  Volume: 205.625
  Hydrophobic surface: 323.881  Hydrophilic surface: 74.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00054220
APOLLO-ZINC02566973