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ANALYTICONDISCOVERY-ZINC05415820

 MMsINC code: MMs00037405
Type: Neutral
Formula: C15H20N4O3S
SMILES:   s1cccc1CCN1C(=O)C2N(CCN(C2)C(=O)CNC)C1=O
InChI:   InChI=1/C15H20N4O3S/c1-16-9-13(20)17-6-7-18-12(10-17)14(21)19(15(18)22)5-4-11-3-2-8-23-11/h2-3,8,12,16H,4-7,9-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -1.5469  SlogP: -0.01503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236652  Sterimol/B1: 2.54582  Sterimol/B2: 3.63128  Sterimol/B3: 3.90059
  Sterimol/B4: 4.27137  Sterimol/L: 20.0387 
 
 Surface and Volume Properties
  Accessible surface: 580.15  Positive charged surface: 395.316  Negative charged surface: 184.834  Volume: 307
  Hydrophobic surface: 453.351  Hydrophilic surface: 126.799
 
 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: no related molecules available.