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NCID-ZINC04705737

 MMsINC code: MMs02394390
Type: Neutral
Formula: C18H21N5O4S
SMILES:   S(CCc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C18H21N5O4S/c19-18-21-15-12(16(22-18)28-7-6-10-4-2-1-3-5-10)20-9-23(15)17-14(26)13(25)11(8-24)27-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=98.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -4.41519  SlogP: 0.45027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379819  Sterimol/B1: 3.58488  Sterimol/B2: 3.59364  Sterimol/B3: 4.73321
  Sterimol/B4: 4.75752  Sterimol/L: 19.7733 
 
 Surface and Volume Properties
  Accessible surface: 668.469  Positive charged surface: 447.224  Negative charged surface: 221.246  Volume: 354.75
  Hydrophobic surface: 366.422  Hydrophilic surface: 302.047
 
 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: 1
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Ions/Tautomers related molecules


MMs02394391
NCID-ZINC04705737