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ENAMINE-ZINC05018100

 MMsINC code: MMs01575424
Type: Neutral
Formula: C14H19N5O3S2
SMILES:   s1cccc1-c1nc(SCC(=O)NC(=O)NCCCOCC)[nH]n1
InChI:   InChI=1/C14H19N5O3S2/c1-2-22-7-4-6-15-13(21)16-11(20)9-24-14-17-12(18-19-14)10-5-3-8-23-10/h3,5,8H,2,4,6-7,9H2,1H3,(H,17,18,19)(H2,15,16,20,21)

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Potential Energy
Epot(MMFF94)=27.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.47 g/mol  logS: -4.98745  SlogP: 1.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00572055  Sterimol/B1: 2.37517  Sterimol/B2: 2.3769  Sterimol/B3: 4.12748
  Sterimol/B4: 6.80886  Sterimol/L: 23.0731 
 
 Surface and Volume Properties
  Accessible surface: 675.114  Positive charged surface: 429.848  Negative charged surface: 245.266  Volume: 329.125
  Hydrophobic surface: 419.509  Hydrophilic surface: 255.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.