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CHEMDIV-ZINC06806250

 MMsINC code: MMs01033545
Type: Neutral
Formula: C21H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCCN1CCCCC1
InChI:   InChI=1/C21H30N4OS/c26-20(22-10-7-13-24-11-3-1-4-12-24)17-8-9-18-19(16-17)27-21(23-18)25-14-5-2-6-15-25/h8-9,16H,1-7,10-15H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=74.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.564 g/mol  logS: -4.35323  SlogP: 3.8924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159527  Sterimol/B1: 2.75799  Sterimol/B2: 3.65212  Sterimol/B3: 3.91563
  Sterimol/B4: 4.93831  Sterimol/L: 23.2479 
 
 Surface and Volume Properties
  Accessible surface: 705.365  Positive charged surface: 528.324  Negative charged surface: 177.041  Volume: 384.75
  Hydrophobic surface: 628.947  Hydrophilic surface: 76.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01033546
CHEMDIV-ZINC06806250