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ENAMINE-ZINC03440934

 MMsINC code: MMs01444048
Type: Ionized
Formula: C14H19N4O4S+
SMILES:   s1c2c(N=C(NC2=O)C[NH+](CC(=O)NC(OCC)=O)CC)cc1
InChI:   InChI=1/C14H18N4O4S/c1-3-18(8-11(19)17-14(21)22-4-2)7-10-15-9-5-6-23-12(9)13(20)16-10/h5-6H,3-4,7-8H2,1-2H3,(H,15,16,20)(H,17,19,21)/p+1

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Potential Energy
Epot(MMFF94)=12.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.396 g/mol  logS: -3.16274  SlogP: -0.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101283  Sterimol/B1: 1.98753  Sterimol/B2: 2.34828  Sterimol/B3: 6.36866
  Sterimol/B4: 7.08492  Sterimol/L: 18.3693 
 
 Surface and Volume Properties
  Accessible surface: 596.634  Positive charged surface: 373.985  Negative charged surface: 222.648  Volume: 305.25
  Hydrophobic surface: 370.169  Hydrophilic surface: 226.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01444047
ENAMINE-ZINC03440934