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NCID-ZINC04963188

 MMsINC code: MMs02419840
Type: Neutral
Formula: C14H17N3O4S
SMILES:   S(CC=C)c1ncnc2n(ccc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H17N3O4S/c1-2-5-22-13-8-3-4-17(12(8)15-7-16-13)14-11(20)10(19)9(6-18)21-14/h2-4,7,9-11,14,18-20H,1,5-6H2/t9-,10+,11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=103.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.373 g/mol  logS: -3.10219  SlogP: 0.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532911  Sterimol/B1: 2.29889  Sterimol/B2: 3.48956  Sterimol/B3: 4.48959
  Sterimol/B4: 5.46676  Sterimol/L: 16.8276 
 
 Surface and Volume Properties
  Accessible surface: 547.829  Positive charged surface: 366.143  Negative charged surface: 175.863  Volume: 286.375
  Hydrophobic surface: 256.609  Hydrophilic surface: 291.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.