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CHEMDIV-ZINC06806290

 MMsINC code: MMs01033606
Type: Neutral
Formula: C23H34N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C23H34N4OS/c1-17-9-14-27(15-10-17)23-25-20-8-7-19(16-21(20)29-23)22(28)24-11-5-13-26-12-4-3-6-18(26)2/h7-8,16-18H,3-6,9-15H2,1-2H3,(H,24,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.618 g/mol  logS: -5.19566  SlogP: 4.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152883  Sterimol/B1: 3.22105  Sterimol/B2: 3.69832  Sterimol/B3: 3.94549
  Sterimol/B4: 5.11683  Sterimol/L: 24.2242 
 
 Surface and Volume Properties
  Accessible surface: 748.336  Positive charged surface: 549.968  Negative charged surface: 198.367  Volume: 418.5
  Hydrophobic surface: 632.806  Hydrophilic surface: 115.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01033607
CHEMDIV-ZINC06806290