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CHEMBLOCK-ZINC04625312

 MMsINC code: MMs00565080
Type: Neutral
Formula: C19H26N5S+
SMILES:   S=C(N\N=C/1\CCCc2c\1[nH]c1c2cc(cc1)C[NH+]1CCCCC1)N
InChI:   InChI=1/C19H25N5S/c20-19(25)23-22-17-6-4-5-14-15-11-13(7-8-16(15)21-18(14)17)12-24-9-2-1-3-10-24/h7-8,11,21H,1-6,9-10,12H2,(H3,20,23,25)/p+1/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.518 g/mol  logS: -4.18135  SlogP: 1.87667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660128  Sterimol/B1: 2.64512  Sterimol/B2: 2.91969  Sterimol/B3: 5.53443
  Sterimol/B4: 7.03142  Sterimol/L: 19.9996 
 
 Surface and Volume Properties
  Accessible surface: 638.572  Positive charged surface: 449.379  Negative charged surface: 185.774  Volume: 352.875
  Hydrophobic surface: 433.136  Hydrophilic surface: 205.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00565081
CHEMBLOCK-ZINC04625312