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COMGENEX-ZINC06727606

 MMsINC code: MMs01195754
Type: Ionized
Formula: C14H22N3OS2+
SMILES:   S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1sccc1
InChI:   InChI=1/C14H21N3OS2/c1-11-13(18)17(9-8-16-6-4-15-5-7-16)14(20-11)12-3-2-10-19-12/h2-3,10-11,14-15H,4-9H2,1H3/p+1/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.482 g/mol  logS: -2.36963  SlogP: 0.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118339  Sterimol/B1: 2.33186  Sterimol/B2: 3.41959  Sterimol/B3: 4.25293
  Sterimol/B4: 8.7488  Sterimol/L: 13.8548 
 
 Surface and Volume Properties
  Accessible surface: 551.794  Positive charged surface: 384.383  Negative charged surface: 167.411  Volume: 299
  Hydrophobic surface: 404.992  Hydrophilic surface: 146.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01195753
COMGENEX-ZINC06727606