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PUBCHEM-ZINC02934091

 MMsINC code: MMs02962277
Type: Neutral
Formula: C19H25ClN4S
SMILES:   Clc1cc(NC(=S)N(C(C)c2cccnc2)CCN(C)C)c(cc1)C
InChI:   InChI=1/C19H25ClN4S/c1-14-7-8-17(20)12-18(14)22-19(25)24(11-10-23(3)4)15(2)16-6-5-9-21-13-16/h5-9,12-13,15H,10-11H2,1-4H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.956 g/mol  logS: -4.4054  SlogP: 4.46052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209737  Sterimol/B1: 2.23859  Sterimol/B2: 5.42455  Sterimol/B3: 6.64083
  Sterimol/B4: 7.52241  Sterimol/L: 15.322 
 
 Surface and Volume Properties
  Accessible surface: 627.256  Positive charged surface: 388.998  Negative charged surface: 238.257  Volume: 367.25
  Hydrophobic surface: 552.138  Hydrophilic surface: 75.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02962278
PUBCHEM-ZINC02934091