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CHEMDIV-ZINC02924754

 MMsINC code: MMs00892057
Type: Neutral
Formula: C18H22N4O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCC(=O)N1CCCC1)C2=O
InChI:   InChI=1/C18H22N4O3S/c23-14(19-9-15(24)21-7-3-4-8-21)10-22-11-20-17-16(18(22)25)12-5-1-2-6-13(12)26-17/h11H,1-10H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=49.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -3.82709  SlogP: 1.48104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423161  Sterimol/B1: 2.27258  Sterimol/B2: 3.32757  Sterimol/B3: 4.16461
  Sterimol/B4: 7.33949  Sterimol/L: 19.2453 
 
 Surface and Volume Properties
  Accessible surface: 628.85  Positive charged surface: 453.499  Negative charged surface: 175.351  Volume: 341.625
  Hydrophobic surface: 486.236  Hydrophilic surface: 142.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.