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NCID-ZINC04801934

 MMsINC code: MMs02407173
Type: Neutral
Formula: C17H17Cl2N5O4S
SMILES:   Clc1cc(Cl)ccc1CSc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C17H17Cl2N5O4S/c18-8-2-1-7(9(19)3-8)5-29-15-11-14(22-17(20)23-15)24(6-21-11)16-13(27)12(26)10(4-25)28-16/h1-3,6,10,12-13,16,25-27H,4-5H2,(H2,20,22,23)/t10-,12+,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=96.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.326 g/mol  logS: -5.8223  SlogP: 1.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542712  Sterimol/B1: 2.47059  Sterimol/B2: 3.54755  Sterimol/B3: 6.15146
  Sterimol/B4: 7.14365  Sterimol/L: 19.5811 
 
 Surface and Volume Properties
  Accessible surface: 672.216  Positive charged surface: 388.012  Negative charged surface: 284.203  Volume: 369.375
  Hydrophobic surface: 381.412  Hydrophilic surface: 290.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.