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ENAMINE-ZINC06648380

 MMsINC code: MMs01689994
Type: Neutral
Formula: C16H21N4OS+
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)C[N+]12CCN(CC1)CC2
InChI:   InChI=1/C16H20N4OS/c21-15-14-11-2-1-3-12(11)22-16(14)18-13(17-15)10-20-7-4-19(5-8-20)6-9-20/h1-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -2.69313  SlogP: 1.15614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664405  Sterimol/B1: 3.32222  Sterimol/B2: 3.55025  Sterimol/B3: 3.94148
  Sterimol/B4: 5.20232  Sterimol/L: 15.3927 
 
 Surface and Volume Properties
  Accessible surface: 517.696  Positive charged surface: 415.015  Negative charged surface: 102.681  Volume: 293
  Hydrophobic surface: 420.264  Hydrophilic surface: 97.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01689995
ENAMINE-ZINC06648380