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NCID-ZINC05766587

 MMsINC code: MMs02496916
Type: Neutral
Formula: C15H21N3O4S2
SMILES:   S(C)c1nc(SC)nc2n(cc(c12)C)C1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C15H21N3O4S2/c1-6-5-18(14-11(21)10(20)9(19)7(2)22-14)12-8(6)13(23-3)17-15(16-12)24-4/h5,7,9-11,14,19-21H,1-4H3/t7-,9+,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=97.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.482 g/mol  logS: -4.71678  SlogP: 1.27902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982737  Sterimol/B1: 2.07214  Sterimol/B2: 3.22554  Sterimol/B3: 4.38399
  Sterimol/B4: 8.91482  Sterimol/L: 14.0633 
 
 Surface and Volume Properties
  Accessible surface: 560.393  Positive charged surface: 340.692  Negative charged surface: 214.876  Volume: 325.25
  Hydrophobic surface: 319.336  Hydrophilic surface: 241.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.