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NCID-ZINC05208083

 MMsINC code: MMs02448799
Type: Neutral
Formula: C12H15N3O4S
SMILES:   S(C)c1c2c(ncc1)n(nc2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S/c1-20-8-2-3-13-11-6(8)4-14-15(11)12-10(18)9(17)7(5-16)19-12/h2-4,7,9-10,12,16-18H,5H2,1H3/t7-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=110.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.335 g/mol  logS: -2.12652  SlogP: -0.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616022  Sterimol/B1: 3.04281  Sterimol/B2: 3.17744  Sterimol/B3: 3.59867
  Sterimol/B4: 5.43091  Sterimol/L: 14.7449 
 
 Surface and Volume Properties
  Accessible surface: 499.035  Positive charged surface: 345.487  Negative charged surface: 148.153  Volume: 254.25
  Hydrophobic surface: 296.74  Hydrophilic surface: 202.295
 
 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


MMs02448800
NCID-ZINC05208083