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PUBCHEM-ZINC05309783

 MMsINC code: MMs03236765
Type: Neutral
Formula: C18H18N4S
SMILES:   s1c2c(nc1C(n1nnc3c1cccc3)CCCC)cccc2
InChI:   InChI=1/C18H18N4S/c1-2-3-10-16(18-19-14-9-5-7-12-17(14)23-18)22-15-11-6-4-8-13(15)20-21-22/h4-9,11-12,16H,2-3,10H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.89492  SlogP: 4.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151975  Sterimol/B1: 2.45224  Sterimol/B2: 3.61922  Sterimol/B3: 4.46043
  Sterimol/B4: 10.0014  Sterimol/L: 14.6136 
 
 Surface and Volume Properties
  Accessible surface: 586.09  Positive charged surface: 322.975  Negative charged surface: 263.115  Volume: 312.875
  Hydrophobic surface: 497.102  Hydrophilic surface: 88.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.