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NIH-ZINC00424564

 MMsINC code: MMs02521428
Type: Neutral
Formula: C15H20N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCN1CCCCC1C
InChI:   InChI=1/C15H20N4OS/c1-11-5-2-3-8-18(11)9-10-19-14(20)12-6-4-7-16-13(12)17-15(19)21/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,16,17,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -3.09924  SlogP: 2.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639405  Sterimol/B1: 2.34724  Sterimol/B2: 2.76898  Sterimol/B3: 4.98084
  Sterimol/B4: 6.3314  Sterimol/L: 16.1269 
 
 Surface and Volume Properties
  Accessible surface: 525.516  Positive charged surface: 360.854  Negative charged surface: 164.662  Volume: 289
  Hydrophobic surface: 368.25  Hydrophilic surface: 157.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02521429
NIH-ZINC00424564