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IBS-ZINC04812378

 MMsINC code: MMs01895962
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S=C1NC(=O)/C(=C\NCCCn2ccnc2)/C(=O)N1CCCC
InChI:   InChI=1/C15H21N5O2S/c1-2-3-8-20-14(22)12(13(21)18-15(20)23)10-16-5-4-7-19-9-6-17-11-19/h6,9-11,16H,2-5,7-8H2,1H3,(H,18,21,23)/b12-10-

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Potential Energy
Epot(MMFF94)=17.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -3.26272  SlogP: 1.0565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483382  Sterimol/B1: 2.43073  Sterimol/B2: 2.74206  Sterimol/B3: 4.45592
  Sterimol/B4: 9.66075  Sterimol/L: 16.3603 
 
 Surface and Volume Properties
  Accessible surface: 612.079  Positive charged surface: 419.003  Negative charged surface: 193.075  Volume: 318.5
  Hydrophobic surface: 384.34  Hydrophilic surface: 227.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01895963
IBS-ZINC04812378